ChemSpider 2D Image | (3S,4S)-4-{1-[4-Cyano-3-(trifluoromethyl)phenyl]-4-piperidinyl}-1-(ethylsulfonyl)-N,N-dimethyl-3-pyrrolidinecarboxamide | C22H29F3N4O3S

(3S,4S)-4-{1-[4-Cyano-3-(trifluoromethyl)phenyl]-4-piperidinyl}-1-(ethylsulfonyl)-N,N-dimethyl-3-pyrrolidinecarboxamide

  • Molecular FormulaC22H29F3N4O3S
  • Average mass486.551 Da
  • Monoisotopic mass486.191254 Da
  • ChemSpider ID71294454

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-4-{1-[4-Cyan-3-(trifluormethyl)phenyl]-4-piperidinyl}-1-(ethylsulfonyl)-N,N-dimethyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(3S,4S)-4-{1-[4-Cyano-3-(trifluoromethyl)phenyl]-4-piperidinyl}-1-(ethylsulfonyl)-N,N-dimethyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
(3S,4S)-4-{1-[4-Cyano-3-(trifluorométhyl)phényl]-4-pipéridinyl}-1-(éthylsulfonyl)-N,N-diméthyl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-piperidinyl]-1-(ethylsulfonyl)-N,N-dimethyl-, (3S,4S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.1±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.85
ACD/KOC (pH 5.5): 1152.09
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.87
ACD/KOC (pH 7.4): 1152.28
Polar Surface Area: 93 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 358.9±5.0 cm3

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