ChemSpider 2D Image | 4-(3-Fluoro-4-{4-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1-piperazinyl}phenyl)-2-[4-(trifluoromethyl)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one | C32H31F5N8O2

4-(3-Fluoro-4-{4-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1-piperazinyl}phenyl)-2-[4-(trifluoromethyl)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC32H31F5N8O2
  • Average mass654.633 Da
  • Monoisotopic mass654.249023 Da
  • ChemSpider ID8028298

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3H-1,2,4-Triazol-3-one, 4-[3-fluoro-4-[4-[(1R,2R)-2-(2-fluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[[4-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
4-(3-Fluor-4-{4-[(2R,3R)-3-(2-fluorphenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1-piperazinyl}phenyl)-2-[4-(trifluormethyl)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
4-(3-Fluoro-4-{4-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1-piperazinyl}phenyl)-2-[4-(trifluoromethyl)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-(3-Fluoro-4-{4-[(2R,3R)-3-(2-fluorophényl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1-pipérazinyl}phényl)-2-[4-(trifluorométhyl)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC 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: 789.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 431.2±35.7 °C
Index of Refraction: 1.635
Molar Refractivity: 165.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 53.67
ACD/KOC (pH 5.5): 288.86
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 615.65
ACD/KOC (pH 7.4): 3313.50
Polar Surface Area: 93 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 462.4±7.0 cm3

Click to predict properties on the Chemicalize site


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