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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 147359-76-0, Flibanserin hcl, Flibaserin, Flibanserin hydrochloride [mi], Flibanserin (hydrochloride), 96xtc36k1b

Molecular Formula

C₂₀H₂₂ClF₃N₄O

Molecular Weight

426.9 g/mol

InChI Key

XGAGFLQFMFCIHZ-UHFFFAOYSA-N

FDA UNII

96XTC36K1B

1 2D Structure

Flibanserin Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;hydrochloride

2.1.2 InChI

InChI=1S/C20H21F3N4O.ClH/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28;/h1-7,14H,8-13H2,(H,24,28);1H

2.1.3 InChI Key

XGAGFLQFMFCIHZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F.Cl

2.2 Other Identifiers

2.2.1 UNII

96XTC36K1B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 147359-76-0

2. Flibanserin Hcl

3. Flibaserin

4. Flibanserin Hydrochloride [mi]

5. Flibanserin (hydrochloride)

6. 96xtc36k1b

7. 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1h-benzimidazol-2-one;hydrochloride

8. 1-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1h-benzo[d]imidazol-2(3h)-one Hydrochloride

9. 2h-benzimidazol-2-one, 1,3-dihydro-1-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, Hydrochloride

10. 1-(2-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)ethyl)-1,3-dihydro-2h-benzo[d]imidazol-2-one Hydrochloride

11. Unii-96xtc36k1b

12. Flibanserinhydrochloride

13. Bimt 17 Hydrochloride

14. Bimt 17bs Hydrochloride

15. Schembl563586

16. Hy-a0095a

17. Amy16553

18. Bcp15754

19. Ex-a2808

20. Xfa35976

21. Mfcd29058559

22. Akos026674090

23. Ds-9963

24. 2h-benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-, Hydrochloride (1:1)

25. Ac-31715

26. Cs-0027380

27. A925155

28. Q27271942

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂ClF₃N₄O
Molecular Weight	426.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	426.1434235 g/mol
Monoisotopic Mass	426.1434235 g/mol
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	550
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2