ChemSpider 2D Image | 4-(4-{4-[(2R,3R)-3-(2,4-Difluorophenyl)-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-(4-{4-[(2R,3R)-3-(2,4-Difluorophenyl)-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 ID2340714
  • 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-(4-(4-((1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-1-piperazinyl)phenyl)-2,4-dihydro-2-((4-(trifluoromethyl)phenyl)methyl)-
3H-1,2,4-Triazol-3-one, 4-[4-[4-[(1R,2R)-2-(2,4-difluorophenyl)-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-(4-{4-[(2R,3R)-3-(2,4-Difluorophenyl)-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-(4-{4-[(2R,3R)-3-(2,4-Difluorophényl)-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]
4-(4-{4-[(2R,3R)-3-(2,4-Difluorphenyl)-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]
210562-94-0 [RN]

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

SYN 2836 [DBID]
SYN-2836 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 780.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 425.9±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: 3.60
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 28.80
ACD/KOC (pH 5.5): 175.25
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 387.80
ACD/KOC (pH 7.4): 2359.81
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

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