ChemSpider 2D Image | Ethyl 2-{[(6R)-3-cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-3,3,3-trifluoro-N-(4-fluorobenzoyl)-L-alaninate | C25H27F4N3O3S

Ethyl 2-{[(6R)-3-cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-3,3,3-trifluoro-N-(4-fluorobenzoyl)-L-alaninate

  • Molecular FormulaC25H27F4N3O3S
  • Average mass525.559 Da
  • Monoisotopic mass525.170898 Da
  • ChemSpider ID62471352

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{[(6R)-3-Cyano-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]amino}-3,3,3-trifluoro-N-(4-fluorobenzoyl)-L-alaninate d'éthyle [French] [ACD/IUPAC Name]
D-Alanine, N-[(6R)-3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(6R)-3-cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-3,3,3-trifluoro-N-(4-fluorobenzoyl)-L-alaninate [ACD/IUPAC Name]
Ethyl N-[(6R)-3-cyano-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-D-alaninate [ACD/IUPAC Name]
Ethyl-2-{[(6R)-3-cyan-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-3,3,3-trifluor-N-(4-fluorbenzoyl)-L-alaninat [German] [ACD/IUPAC Name]
Ethyl-N-[(6R)-3-cyan-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3,3-trifluor-2-[(4-fluorbenzoyl)amino]-D-alaninat [German] [ACD/IUPAC Name]
L-Alanine, 2-[[(6R)-3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-3,3,3-trifluoro-N-(4-fluorobenzoyl)-, ethyl ester [ACD/Index Name]
N-[(6R)-3-Cyano-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-D-alaninate d'éthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 658.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.8±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 10.22
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 375391.44
ACD/KOC (pH 5.5): 340239.34
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 374448.34
ACD/KOC (pH 7.4): 339384.56
Polar Surface Area: 119 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 393.9±5.0 cm3

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