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Chemistry

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Also known as: 845614-11-1, Paliflutine, Rg1678, Ro-4917838, Ro4917838, Rg-1678

Molecular Formula

C₂₁H₂₀F₇N₃O₄S

Molecular Weight

543.5 g/mol

InChI Key

YUUGYIUSCYNSQR-LBPRGKRZSA-N

FDA UNII

Q8L6AN59YY

Bitopertin has been used in trials studying the treatment of Schizophrenia and Obsessive-Compulsive Disorder.

1 2D Structure

Bitopertin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

2.1.2 InChI

InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1

2.1.3 InChI Key

YUUGYIUSCYNSQR-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F

2.1.5 Isomeric SMILES

C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F

2.2 Other Identifiers

2.2.1 UNII

Q8L6AN59YY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-methanesulfonyl-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone

2. Rg 1678

3. Rg-1678

4. Rg1678

2.3.2 Depositor-Supplied Synonyms

1. 845614-11-1

2. Paliflutine

3. Rg1678

4. Ro-4917838

5. Ro4917838

6. Rg-1678

7. R-1678

8. Q8l6an59yy

9. Chembl1171829

10. (s)-(4-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methylsulfonyl)-2-((1,1,1-trifluoropropan-2-yl)oxy)phenyl)methanone

11. Ro-4917939

12. (4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-methylsulfonyl-2-(((s)-2,2,2-trifluoro-1-methylethyl)oxy)phenyl)methanone

13. (s)-(4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-(methanesulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone

14. [4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2s)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

15. [4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methylsulfonyl-2-[((s)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanone

16. Piperazine, 1-(3-fluoro-5-(trifluoromethyl)-2-pyridinyl)-4-(5-(methylsulfonyl)-2-((1s)-2,2,2-trifluoro-1-methylethoxy)benzoyl)-

17. Paliflutine [inn]

18. Bitopertin [usan:inn]

19. Unii-q8l6an59yy

20. Rg 1678

21. Methanone, (4-(3-fluoro-5-(trifluoromethyl)-2-pyridinyl)-1-piperazinyl)(5-(methylsulfonyl)-2-((1s)-2,2,2-trifluoro-1-methylethoxy)phenyl)-

22. Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1s)-2,2,2-trifluoro-1-methylethoxy]phenyl]-

23. Ro 4917939

24. Bitopertin [inn]

25. Bitopertin [jan]

26. Bitopertin (jan/usan)

27. Bitopertin [usan]

28. Ro 4917838

29. R 1678

30. Bitopertin [who-dd]

31. Schembl562490

32. Gtpl7546

33. Dtxsid80233556

34. Hms3886d08

35. Bdbm50322423

36. Mfcd18251496

37. S8219

38. Zinc53294258

39. Akos022185256

40. Bcp9001046

41. Ccg-269972

42. Cs-0939

43. Db12426

44. Ncgc00379029-01

45. Ac-33092

46. As-75194

47. Bitopertin (rg1678,ro-4917838)

48. Hy-10809

49. Methanone, (4-(3-fluoro-5-(trifluoromethyl)-2-pyridinyl)-1-piperazinyl)(5-(methylsulfonyl)-2-((1s)-2,2,2-trifluoro-1-methylethoxy)phenyl)-palmitoyl Oligopeptide

50. Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-2-[(1s)-2

51. A15021

52. D10186

53. Q4918919

54. (4-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methanesulfonyl)-2-(((2s)-1,1,1-trifluoropropan-2-yl)oxy)phenyl)methanone

55. (4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-methanesulfonyl-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone

56. (s)-4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl]-[5-methanesulfonyl-2-(2,2,2-trifluoro-1-methylethoxy)phenyl]-methanone

57. 1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methanesulfonyl-2-{[(2s)-1,1,1-trifluoropropan-2-yl]oxy}benzoyl)piperazine

2.4 Create Date

2008-10-13

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀F₇N₃O₄S
Molecular Weight	543.5 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	543.10627444 g/mol
Monoisotopic Mass	543.10627444 g/mol
Topological Polar Surface Area	88.2 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	872
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Treatment of schizophrenia

Drugs in Development

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