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Screening compounds

Serlopitant

Also known as mk-0594, 3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one, serlopitantum

CAS 860642-69-9Formula C29H28F7NO2Molar mass 555.53 g/mol
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Serlopitant chemical structure, C29H28F7NO2, CAS 860642-69-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
860642-69-9
Formula
C29H28F7NO2
Molar mass
555.53 g/mol
HS code
293399
Category
Screening compounds

What is Serlopitant?

Plain description, key identifiers and synonyms

Serlopitant is a member of (trifluoromethyl)benzenes.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
CAS number
860642-69-9 CAS number cross-checked
Molecular formula
C29H28F7NO2
UNII
277V92K32B
InChIKey
FLNYCRJBCNNHRH-OIYLJQICSA-N
InChI
InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
Canonical SMILES
CC(OC1CCC2CN(C3=CC(=O)CC3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Isomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5

Synonyms

  • mk-0594
  • 3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
  • serlopitantum
  • 3-((3aR,4R,5S,7aS)-5-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)cyclopent-2-en-1-one
  • 3-((3aR,4R,5S,7aS)-5-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-octahydro-1H-isoindol-2-yl)cyclopent-2-en-1-one
  • 3-((3aR,4R,5S,7aS)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)hexahydro-1H-isoindol-2(3H)-yl)cyclopent-2-enone
  • Serlopitant (USAN)
  • 3-((3aR,4R,5S,7aS)-5-((1R)-1-(3,5-bis(Trifluoromethyl)phenyl)ethoxy)-4-(4 fluorophenyl)octahydro-2H-isoindol-2-yl)cyclopent-2-en-1-one
  • Serlopitant?
  • VPD 737
  • SerlopitantDISCONTINUED
  • compound 17 (Jiang et al. 2009)
  • VPD-737, MK-0594
  • 2-Cyclopenten-1-one, 3-((3aR,4R,5S,7aS)-5-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)octahydro-2H-isoindol-2-yl)-
  • 3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(triluoromethyl)phenyl]ethoxy]-4-(4-luorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
  • 3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-bis(Trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)-octahydro-2H-isoindol-2-yl]cyclopent-2-en-1-one
  • 3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one
  • 3-[(3ar,4r,5s,7as)-5-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2h-isoindol-2-yl]cyclopent-2-en-1-one
  • 3-[5-{1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2H-isoindol-2-yl]cyclopent-2-en-1-one

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
555.53 g/molcalc.
Exact mass
555.2008 Dacalc.
LogP (octanol/water)
7.68calc.
Topological polar surface area
29.54 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
5calc.
Heavy atoms
39calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.48calc.
Formal charge
0calc.
Stereocentres
5calc.
Lipinski rule of five
Fails (2 violations)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=C1C=C(N2CC3CCC(OCc4ccccc4)C(c4ccccc4)C3C2)CC1

O=C1C=C(N2CC3CCC(OCc4ccccc4)C(c4ccccc4)C3C2)CC1

5 rings, 29 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Serlopitant suppliers

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Serlopitant 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

Pharmacological actions

  • Neurokinin-1 Receptor Antagonists

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 Serlopitant is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Serlopitant?

Serlopitant is a member of (trifluoromethyl)benzenes.

What is the CAS number of Serlopitant?

The CAS registry number of Serlopitant is 860642-69-9.

What is the molecular formula and weight of Serlopitant?

The molecular formula of Serlopitant is C29H28F7NO2 and its molar mass is 555.53 g/mol.

What is Serlopitant used for?

Known uses and roles of Serlopitant include building blocks in research and laboratory, screening compounds in research and laboratory and neurokinin-1 receptor antagonists.

Is Serlopitant hazardous?

No GHS hazard classification for Serlopitant is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Serlopitant?

Serlopitant is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Serlopitant?

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What is the price of Serlopitant?

Suppliers quote Serlopitant 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

Practical guides that help when you source, ship or handle Serlopitant

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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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