Vestipitant

Synopsis, Chemistry

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Also known as: 334476-46-9, Vestipitant [inn], Gw597599, Gw-597599, S052toi9bi, (2s)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperazine-1-carboxamide

Molecular Formula

C₂₃H₂₄F₇N₃O

Molecular Weight

491.4 g/mol

InChI Key

SBBYBXSFWOLDDG-JLTOFOAXSA-N

FDA UNII

S052TOI9BI

Vestipitant has been investigated for the treatment of Tinnitus.

1 2D Structure

Vestipitant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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

2.1.3 InChI Key

SBBYBXSFWOLDDG-JLTOFOAXSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)F)C2CNCCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

2.1.5 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

2.2 Other Identifiers

2.2.1 UNII

S052TOI9BI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gw-597599

2. Gw597599

2.3.2 Depositor-Supplied Synonyms

1. 334476-46-9

2. Vestipitant [inn]

3. Gw597599

4. Gw-597599

5. S052toi9bi

6. (2s)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperazine-1-carboxamide

7. Unii-s052toi9bi

8. Vestipitant [who-dd]

9. Chembl522987

10. Gtpl5757

11. Schembl2485871

12. Dtxsid50187092

13. Bdbm50413891

14. Db11949

15. Q12747348

16. (2s)-n-[(r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-n-methyl-2-(4-fluoro-2-methylphenyl)-1-piperazinecarboxamide

17. 1-piperazinecarboxamide, N-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-n-methyl-, (2s)-

18. 1-piperazinecarboxamide, N-(1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-n-methyl-

19. 2(s)-(4-fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid [1-(r)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide

20. 2-(s)-(4-fluoro-2-methyl-phenyl)-piperazine-1 Carboxylic Acid [1-(r)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide

21. 2-(s)-(4-fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid [1-(r)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄F₇N₃O
Molecular Weight	491.4 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	491.18075953 g/mol
Monoisotopic Mass	491.18075953 g/mol
Topological Polar Surface Area	35.6 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1