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Search term: MSOWFEGZEMCNQZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide | C27H31Cl2F2N3O3

(3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide

  • Molecular FormulaC27H31Cl2F2N3O3
  • Average mass554.456 Da
  • Monoisotopic mass553.171082 Da
  • ChemSpider ID30828212
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,4R,5S)-3-(3-Chlor-2-fluorphenyl)-4-(4-chlor-2-fluorphenyl)-4-cyan-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamid [German] [ACD/IUPAC Name]
(3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide [ACD/IUPAC Name]
(3S,4R,5S)-3-(3-Chloro-2-fluorophényl)-4-(4-chloro-2-fluorophényl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-diméthylpropyl)-D-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-, (2R,3S,4R,5S)- [ACD/Index Name]
10.1021/jm400487c
1OY

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 729.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.0±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 818.95
ACD/KOC (pH 5.5): 3688.08
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1322.34
ACD/KOC (pH 7.4): 5955.03
Polar Surface Area: 105 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 409.4±5.0 cm3

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