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    Chemistry

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    Also known as: 3064599-36-3, Orb2945994, Schembl31195083, Ex-a12462, At48466, Gsk4418959
    Molecular Formula
    C31H30F4N4O5S
    Molecular Weight
    646.7  g/mol
    InChI Key
    CPNRNECAIBPHJF-MVOZIGHISA-N
    FDA UNII
    S38AE44HWC
    S38AE44Hwc
    1 2D Structure

    S38AE44Hwc

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
    2.1.2 InChI
    InChI=1S/C31H30F4N4O5S/c1-17-36-26-16-21(12-14-27(26)38(17)2)45(43,44)39(3)20-10-7-18(8-11-20)22-5-4-6-23(28(22)30(41)42)29(40)37-25-13-9-19(15-24(25)32)31(33,34)35/h7-16,22-23,28H,4-6H2,1-3H3,(H,37,40)(H,41,42)/t22-,23-,28-/m1/s1
    2.1.3 InChI Key
    CPNRNECAIBPHJF-MVOZIGHISA-N
    2.2 Other Identifiers
    2.2.1 UNII
    S38AE44HWC
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 3064599-36-3

    2. Orb2945994

    3. Schembl31195083

    4. Ex-a12462

    5. At48466

    6. Gsk4418959

    7. Gsk4418959 (ide275)

    8. (1r,2r,6s)-2-((2-fluoro-4-(trifluoromethyl)phenyl)carbamoyl)-6-(4-((n,1,2-trimethyl-1h-benzo[d]imidazole)-5-sulfonamido)phenyl)cyclohexane-1-carboxylic Acid

    9. (1r,2s,6r)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic Acid

    10. 2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic Acid, (1r,2s,6r)-

    2.4 Create Date
    2024-12-18
    3 Chemical and Physical Properties
    Molecular Weight 646.7 g/mol
    Molecular Formula C31H30F4N4O5S
    XLogP35.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area130
    Heavy Atom Count45
    Formal Charge0
    Complexity1180
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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