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Screening compounds

Iclepertin

Also known as Methanone, (5-(methylsulfonyl)-2-((1R)-2,2,2-trifluoro-1-methylethoxy)phenyl)((1R,5R)-1-(5-(trifluoromethyl)-3-isoxazolyl)-3-azabicyclo(3.1.0)hex-3-yl)-, Methanone, [5-(methylsulfonyl)-2-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl][(1R,5R)-1-[5-(trifluoromethyl)-3-isoxazolyl]-3-azabicyclo[3.1.0]hex-3-yl]-, (5-(Methylsulfonyl)-2-(((R)-1,1,1-trifluoropropan-2-yl)oxy)phenyl)((1R,5R)-1-(5-(trifluoromethyl)isoxazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl)methanone

CAS 1421936-85-7Formula C20H18F6N2O5SMolar mass 512.43 g/molEC 812-974-1
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Serious health hazard 2 suppliers listed
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Iclepertin chemical structure, C20H18F6N2O5S, CAS 1421936-85-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1421936-85-7
Formula
C20H18F6N2O5S
Molar mass
512.43 g/mol
EC number
812-974-1
HS code
293499
Category
Screening compounds

What is Iclepertin?

Plain description, key identifiers and synonyms

Iclepertin is a chemical substance with the molecular formula C20H18F6N2O5S and a molar mass of 512.43 g/mol. Its CAS registry number is 1421936-85-7. The IUPAC name is [5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CAS number
1421936-85-7
EC number
812-974-1
Molecular formula
C20H18F6N2O5S
UNII
M43ZDU10DD
InChIKey
MYHDQTVHHMSLEF-DDBGAENHSA-N
InChI
InChI=1S/C20H18F6N2O5S/c1-10(19(21,22)23)32-14-4-3-12(34(2,30)31)5-13(14)17(29)28-8-11-7-18(11,9-28)15-6-16(33-27-15)20(24,25)26/h3-6,10-11H,7-9H2,1-2H3/t10-,11+,18+/m1/s1
Canonical SMILES
CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2cc(C(F)(F)F)on2)C1)C(F)(F)F
Isomeric SMILES
C[C@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2C[C@@H]3C[C@@]3(C2)C4=NOC(=C4)C(F)(F)F

Synonyms

  • Methanone, (5-(methylsulfonyl)-2-((1R)-2,2,2-trifluoro-1-methylethoxy)phenyl)((1R,5R)-1-(5-(trifluoromethyl)-3-isoxazolyl)-3-azabicyclo(3.1.0)hex-3-yl)-
  • Methanone, [5-(methylsulfonyl)-2-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl][(1R,5R)-1-[5-(trifluoromethyl)-3-isoxazolyl]-3-azabicyclo[3.1.0]hex-3-yl]-
  • (5-(Methylsulfonyl)-2-(((R)-1,1,1-trifluoropropan-2-yl)oxy)phenyl)((1R,5R)-1-(5-(trifluoromethyl)isoxazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl)methanone
  • [5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[(1R,5R)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
  • BI 425809
  • [5-(Methylsulfonyl)-2-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl][(1R,5R)-1-[5-(trifluoromethyl)-3-isoxazolyl]-3-azabicyclo[3.1.0]hex-3-yl]methanone
  • Iclepertin (JAN/USAN/INN)
  • (1R,5R)-3-(5-methanesulfonyl-2-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzoyl)-1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexane
  • (1R,5R)-3-(5-methanesulfonyl-2-{[(2R)-1,1,1-tr
  • (5-(Methylsulfonyl)-2-((R)-1,1,1-trifluoropropan-2-yloxy)phenyl)((1R,5R)-1-(5-(trifluoromethyl)isoxazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl)methanone

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
512.43 g/molcalc.
Exact mass
512.0841 Dacalc.
LogP (octanol/water)
3.84calc.
Topological polar surface area
89.71 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
5calc.
Heavy atoms
34calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(c1ccccc1)N1CC2CC2(c2ccon2)C1

O=C(c1ccccc1)N1CC2CC2(c2ccon2)C1

4 rings, 19 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H300Fatal if swallowed.
  • H372Causes damage to organs through prolonged or repeated exposure.
Precautionary statements (9)
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Iclepertin suppliers

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Where suppliers are based

2 suppliers in 2 countries

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Iclepertin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • antipsychotic agent
  • central nervous system depressant
  • central nervous system drug
  • pharmaceutical
  • psychotropic drug
  • tranquilizing drug

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Iclepertin is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Iclepertin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Iclepertin, based on the data on this page

What is Iclepertin?

Iclepertin is a chemical substance with the molecular formula C20H18F6N2O5S and a molar mass of 512.43 g/mol. Its CAS registry number is 1421936-85-7.

What is the CAS number of Iclepertin?

The CAS registry number of Iclepertin is 1421936-85-7.

What is the molecular formula and weight of Iclepertin?

The molecular formula of Iclepertin is C20H18F6N2O5S and its molar mass is 512.43 g/mol.

What is Iclepertin used for?

Known uses and roles of Iclepertin include building blocks in research and laboratory, screening compounds in research and laboratory, antipsychotic agent, central nervous system depressant, central nervous system drug and 3 more.

Is Iclepertin hazardous?

Iclepertin carries the GHS signal word "Danger". Main hazards: fatal if swallowed, causes damage to organs through prolonged or repeated exposure. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Iclepertin?

Iclepertin is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Iclepertin?

CompoundList lists 2 suppliers of Iclepertin in China and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Iclepertin?

Suppliers quote Iclepertin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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