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Screening compounds

Vestipitant

Also known as (2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide, 1-Piperazinecarboxamide, N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-, (2S)-, 1-Piperazinecarboxamide, N-(1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-

CAS 334476-46-9Formula C23H24F7N3OMolar mass 491.45 g/molEC 837-959-7
GHS signal word: Warning. Pictograms: Harmful or irritant
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Vestipitant chemical structure, C23H24F7N3O, CAS 334476-46-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
334476-46-9
Formula
C23H24F7N3O
Molar mass
491.45 g/mol
EC number
837-959-7
HS code
293359
Category
Screening compounds

What is Vestipitant?

Plain description, key identifiers and synonyms

Vestipitant is a chemical substance with the molecular formula C23H24F7N3O and a molar mass of 491.45 g/mol. Its CAS registry number is 334476-46-9. The IUPAC name is (2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CAS number
334476-46-9 CAS number cross-checked
EC number
837-959-7
Molecular formula
C23H24F7N3O
UNII
S052TOI9BI
InChIKey
SBBYBXSFWOLDDG-JLTOFOAXSA-N
InChI
InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
Canonical SMILES
Cc1cc(F)ccc1C1CNCCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Isomeric SMILES
CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Synonyms

  • (2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
  • 1-Piperazinecarboxamide, N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-, (2S)-
  • 1-Piperazinecarboxamide, N-(1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-
  • N-(1-(3,5-Bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
  • vestipitantum
  • (2S)-N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
  • (2S)-N-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
  • 2(S)-(4-Fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid [1-(R)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide
  • 2-(S)-(4-Fluoro-2-methyl-phenyl)-piperazine-1 carboxylic acid [1-(R)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide
  • 2-(S)-(4-Fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid [1-(R)-(3,5-bis-Trifluoromethyl-phenyl)-ethyl]-methyl-amide

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
491.45 g/molcalc.
Exact mass
491.1808 Dacalc.
LogP (octanol/water)
5.93calc.
Topological polar surface area
35.58 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
3calc.
Heavy atoms
34calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.44calc.
Formal charge
0calc.
Stereocentres
2calc.
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(NCc1ccccc1)N1CCNCC1c1ccccc1

O=C(NCc1ccccc1)N1CCNCC1c1ccccc1

3 rings, 22 atoms.

2 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
Precautionary statements (5)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P317If swallowed: Get medical help.
  • P330Rinse mouth.
  • 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

Vestipitant suppliers

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Vestipitant 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

Roles

  • antidepressant
  • central nervous system drug
  • pharmaceutical
  • psychotropic 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 Vestipitant is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Vestipitant?

Vestipitant is a chemical substance with the molecular formula C23H24F7N3O and a molar mass of 491.45 g/mol. Its CAS registry number is 334476-46-9. The IUPAC name is (2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide.

What is the CAS number of Vestipitant?

The CAS registry number of Vestipitant is 334476-46-9.

What is the molecular formula and weight of Vestipitant?

The molecular formula of Vestipitant is C23H24F7N3O and its molar mass is 491.45 g/mol.

What is Vestipitant used for?

Known uses and roles of Vestipitant include building blocks in research and laboratory, screening compounds in research and laboratory, antidepressant, central nervous system drug, pharmaceutical and 2 more.

Is Vestipitant hazardous?

Vestipitant carries the GHS signal word "Warning". Main hazards: harmful if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Vestipitant?

Vestipitant is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Vestipitant?

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What is the price of Vestipitant?

Suppliers quote Vestipitant 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 Vestipitant

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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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