ChemSpider 2D Image | 4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(1R)-3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1-(phenylsulfanylmethyl)propyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide | C47H47D8ClF3N5O6S3

4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(1R)-3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1-(phenylsulfanylmethyl)propyl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide

  • Molecular FormulaC47H47D8ClF3N5O6S3
  • Average mass982.662 Da
  • Monoisotopic mass981.345703 Da
  • ChemSpider ID58782228

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(4-{[2-(4-Chlorophényl)-5,5-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)-N-[(4-{[(2R)-4-[(2H8)-4-morpholinyl]-1-(phénylsulfanyl)-2-butanyl]amino}-3-[(trifluorométhyl)sulfonyl]phényl)sulfony l]benzamide [French] [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorphenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-4-[(2H8)-4-morpholinyl]-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluormethyl)sulfonyl]phenyl)sulfonyl] benzamid [German] [ACD/IUPAC Name]
1217620-38-6 [RN]
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
abt 263-d8

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 252.3±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 3
    ACD/LogP: 12.14
    ACD/LogD (pH 5.5): 7.40
    ACD/BCF (pH 5.5): 47677.79
    ACD/KOC (pH 5.5): 10984.60
    ACD/LogD (pH 7.4): 8.31
    ACD/BCF (pH 7.4): 384093.44
    ACD/KOC (pH 7.4): 88492.23
    Polar Surface Area: 170 Å2
    Polarizability: 100.0±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 687.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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