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

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

  • Molecular FormulaC22H29F3N4O3S
  • Average mass486.551 Da
  • Monoisotopic mass486.191254 Da
  • ChemSpider ID71074921

  • 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-(isopropylsulfonyl)-N-methyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(3S,4S)-4-{1-[4-Cyano-3-(trifluoromethyl)phenyl]-4-piperidinyl}-1-(isopropylsulfonyl)-N-methyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
(3S,4S)-4-{1-[4-Cyano-3-(trifluorométhyl)phényl]-4-pipéridinyl}-1-(isopropylsulfonyl)-N-méthyl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-piperidinyl]-N-methyl-1-[(1-methylethyl)sulfonyl]-, (3S,4S)- [ACD/Index Name]
(3S,4S)-4-{1-[4-cyano-3-(trifluoromethyl)phenyl]-4-piperidyl}-1-(isopropylsulfonyl)-N-methyltetrahydro-1H-pyrrole-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.82
ACD/KOC (pH 5.5): 1396.54
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.85
ACD/KOC (pH 7.4): 1396.76
Polar Surface Area: 102 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 360.7±5.0 cm3

Click to predict properties on the Chemicalize site


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