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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

Flibanserin Hydrochloride
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 Weight 426.9 g/mol
Molecular Formula C20H22ClF3N4O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass426.1434235 g/mol
Monoisotopic Mass426.1434235 g/mol
Topological Polar Surface Area38.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity550
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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