ChemSpider 2D Image | (2S,4S)-1-[(2S)-2-Amino-4-{4-[bis(4-fluorophenyl)methyl]-1-piperazinyl}-4-oxobutanoyl]-4-methyl-2-pyrrolidinecarbonitrile | C27H31F2N5O2

(2S,4S)-1-[(2S)-2-Amino-4-{4-[bis(4-fluorophenyl)methyl]-1-piperazinyl}-4-oxobutanoyl]-4-methyl-2-pyrrolidinecarbonitrile

  • Molecular FormulaC27H31F2N5O2
  • Average mass495.564 Da
  • Monoisotopic mass495.244568 Da
  • ChemSpider ID58922664

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4S)-1-[(2S)-2-Amino-4-{4-[bis(4-fluorophenyl)methyl]-1-piperazinyl}-4-oxobutanoyl]-4-methyl-2-pyrrolidinecarbonitrile [ACD/IUPAC Name]
(2S,4S)-1-[(2S)-2-Amino-4-{4-[bis(4-fluorophényl)méthyl]-1-pipérazinyl}-4-oxobutanoyl]-4-méthyl-2-pyrrolidinecarbonitrile [French] [ACD/IUPAC Name]
(2S,4S)-1-[(2S)-2-Amino-4-{4-[bis(4-fluorphenyl)methyl]-1-piperazinyl}-4-oxobutanoyl]-4-methyl-2-pyrrolidincarbonitril [German] [ACD/IUPAC Name]
2-Pyrrolidinecarbonitrile, 1-[(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-1,4-dioxobutyl]-4-methyl-, (2S,4S)- [ACD/Index 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: 677.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.6±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.78
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 15.73
ACD/KOC (pH 7.4): 228.07
Polar Surface Area: 94 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 377.9±5.0 cm3

Click to predict properties on the Chemicalize site


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