ChemSpider 2D Image | N-[(1S)-1-Cyano-2-phenylethyl]-N~2~-{(1S)-2,2,2-trifluoro-1-[4-(5-pyrimidinyl)phenyl]ethyl}-L-leucinamide | C27H28F3N5O

N-[(1S)-1-Cyano-2-phenylethyl]-N2-{(1S)-2,2,2-trifluoro-1-[4-(5-pyrimidinyl)phenyl]ethyl}-L-leucinamide

  • Molecular FormulaC27H28F3N5O
  • Average mass495.539 Da
  • Monoisotopic mass495.224609 Da
  • ChemSpider ID128440527

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

N-[(1S)-1-Cyan-2-phenylethyl]-N2-{(1S)-2,2,2-trifluor-1-[4-(5-pyrimidinyl)phenyl]ethyl}-L-leucinamid [German] [ACD/IUPAC Name]
N-[(1S)-1-Cyano-2-phenylethyl]-N2-{(1S)-2,2,2-trifluoro-1-[4-(5-pyrimidinyl)phenyl]ethyl}-L-leucinamide [ACD/IUPAC Name]
N-[(1S)-1-Cyano-2-phényléthyl]-N2-{(1S)-2,2,2-trifluoro-1-[4-(5-pyrimidinyl)phényl]éthyl}-L-leucinamide [French] [ACD/IUPAC Name]
Pentanamide, N-[(1S)-1-cyano-2-phenylethyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(5-pyrimidinyl)phenyl]ethyl]amino]-, (2S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4473385/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.0±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1239.39
ACD/KOC (pH 5.5): 5697.54
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1239.68
ACD/KOC (pH 7.4): 5698.84
Polar Surface Area: 91 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 409.6±3.0 cm3

Click to predict properties on the Chemicalize site


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