ChemSpider 2D Image | 4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamid e | C47H55ClF3N5O6S3

4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamid e

  • Molecular FormulaC47H55ClF3N5O6S3
  • Average mass974.613 Da
  • Monoisotopic mass973.295532 Da
  • ChemSpider ID68054411

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(4-{[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamid e [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorophényl)-4,4-diméthyl-1-cyclohexén-1-yl]méthyl}-1-pipérazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phénylsulfanyl)-2-butanyl]amino}-3-[(trifluorométhyl)sulfonyl]phényl)sulfonyl]benzamid e [French] [ACD/IUPAC Name]
4-(4-{[2-(4-Chlorphenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl}-1-piperazinyl)-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluormethyl)sulfonyl]phenyl)sulfonyl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]phenyl]sulfon yl]- [ACD/Index Name]

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): 47885.38
ACD/KOC (pH 5.5): 11032.43
ACD/LogD (pH 7.4): 8.31
ACD/BCF (pH 7.4): 384276.94
ACD/KOC (pH 7.4): 88534.51
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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