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    Bitopertin

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 543.5 g/mol
    Molecular Formula C21H20F7N3O4S
    XLogP34
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count5
    Exact Mass543.10627444 g/mol
    Monoisotopic Mass543.10627444 g/mol
    Topological Polar Surface Area88.2 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity872
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of schizophrenia