ChemSpider 2D Image | 4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate | C30H28F3N5O6S2

4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate

  • Molecular FormulaC30H28F3N5O6S2
  • Average mass675.698 Da
  • Monoisotopic mass675.143311 Da
  • ChemSpider ID28639683

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-({(3R)-7-Cyan-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, 4-[[(3R)-7-cyano-2,3,4,5-tetrahydro-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-1,4-benzodiazepin-3-yl]methyl]phenyl ester [ACD/Index Name]
Trifluorométhanesulfonate de 4-({(3R)-7-cyano-4-[(4-méthoxyphényl)sulfonyl]-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-2,3,4,5-tétrahydro-1H-1,4-benzodiazépin-3-yl}méthyl)phényle [French] [ACD/IUPAC Name]
7TO

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

Density: 1.4±0.1 g/cm3
Boiling Point: 845.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.8±3.0 kJ/mol
Flash Point: 465.0±37.1 °C
Index of Refraction: 1.626
Molar Refractivity: 167.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 840.61
ACD/KOC (pH 5.5): 2243.83
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7518.92
ACD/KOC (pH 7.4): 20070.20
Polar Surface Area: 152 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 471.5±7.0 cm3

Click to predict properties on the Chemicalize site


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