ChemSpider 2D Image | (2S)-4-(2,5-Difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methyl-4-piperidinyl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide | C25H28F3N3O2

(2S)-4-(2,5-Difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methyl-4-piperidinyl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

  • Molecular FormulaC25H28F3N3O2
  • Average mass459.504 Da
  • Monoisotopic mass459.213348 Da
  • ChemSpider ID23341936

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-4-(2,5-Difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methyl-4-piperidinyl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide [ACD/IUPAC Name]
(2S)-4-(2,5-Difluorophényl)-N-[(3R,4R)-3-fluoro-1-méthyl-4-pipéridinyl]-2-(hydroxyméthyl)-N-méthyl-2-phényl-2,5-dihydro-1H-pyrrole-1-carboxamide [French] [ACD/IUPAC Name]
(2S)-4-(2,5-Difluorphenyl)-N-[(3R,4R)-3-fluor-1-methyl-4-piperidinyl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrol-1-carboxamid [German] [ACD/IUPAC Name]
1H-Pyrrole-1-carboxamide, 4-(2,5-difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methyl-4-piperidinyl]-2,5-dihydro-2-(hydroxymethyl)-N-methyl-2-phenyl-, (2S)- [ACD/Index Name]
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
(S)-4-(2,5-difluorophenyl)-N-((3R,4R)-3-fluoro-1-methylpiperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL520446/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 9.64
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 62.88
ACD/KOC (pH 7.4): 474.51
Polar Surface Area: 47 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 346.5±5.0 cm3

Click to predict properties on the Chemicalize site


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