ChemSpider 2D Image | 4-[4-{[(1R)-2-(4-Chlorophenyl)-5,5-dimethylcyclohexyl]methyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfon yl]benzamide | C47H55ClF3N5O6S3

4-[4-{[(1R)-2-(4-Chlorophenyl)-5,5-dimethylcyclohexyl]methyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfon yl]benzamide

  • Molecular FormulaC47H55ClF3N5O6S3
  • Average mass974.613 Da
  • Monoisotopic mass973.295532 Da
  • ChemSpider ID61710288

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

4-[4-{[(1R)-2-(4-Chlorophenyl)-5,5-dimethylcyclohexyl]methyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfon yl]benzamide [ACD/IUPAC Name]
4-[4-{[(1R)-2-(4-Chlorophényl)-5,5-diméthylcyclohexyl]méthyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phénylsulfanyl)-2-butanyl]amino}-3-[(trifluorométhyl)sulfonyl]phényl)sulfon yl]benzamide [French] [ACD/IUPAC Name]
4-[4-{[(1R)-2-(4-Chlorphenyl)-5,5-dimethylcyclohexyl]methyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluormethyl)sulfonyl]phenyl)sulfonyl ]benzamid [German] [ACD/IUPAC Name]
4-[4-{[(1R,2R)-2-(4-Chlorophenyl)-5,5-dimethylcyclohexyl]methyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sul fonyl]benzamide [ACD/IUPAC Name]
4-[4-{[(1R,2R)-2-(4-Chlorophényl)-5,5-diméthylcyclohexyl]méthyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phénylsulfanyl)-2-butanyl]amino}-3-[(trifluorométhyl)sulfonyl]phényl)sul fonyl]benzamide [French] [ACD/IUPAC Name]
4-[4-{[(1R,2R)-2-(4-Chlorphenyl)-5,5-dimethylcyclohexyl]methyl}-3,4-dihydro-1(2H)-pyrazinyl]-N-[(4-{[(2R)-4-(4-morpholinyl)-1-(phenylsulfanyl)-2-butanyl]amino}-3-[(trifluormethyl)sulfonyl]phenyl)sulfo nyl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-[4-[[(1R)-2-(4-chlorophenyl)-5,5-dimethylcyclohexyl]methyl]-3,4-dihydro-1(2H)-pyrazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]ph enyl]sulfonyl]- [ACD/Index Name]
Benzamide, 4-[4-[[(1R,2R)-2-(4-chlorophenyl)-5,5-dimethylcyclohexyl]methyl]-3,4-dihydro-1(2H)-pyrazinyl]-N-[[4-[[(1R)-3-(4-morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl ]phenyl]sulfonyl]- [ACD/Index Name]
1XJ
4-(4-{[2-(4-Chlorophenyl)-5,5-Dimethylcyclohex-1-En-1-Yl]methyl}piperazin-1-Yl)-N-[(4-{[(2r)-4-(Morpholin-4-Yl)-1-(Phenylsulfanyl)butan-2-Yl]amino}-3-[(Trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide

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: 1.654
Molar Refractivity: 252.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 11.99
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 148490.95
ACD/KOC (pH 5.5): 35453.28
ACD/LogD (pH 7.4): 8.23
ACD/BCF (pH 7.4): 334374.66
ACD/KOC (pH 7.4): 79834.34
Polar Surface Area: 170 Å2
Polarizability: 100.2±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 689.3±5.0 cm3

Click to predict properties on the Chemicalize site


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