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-(trifluoromethoxy)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one | C32H31F5N8O3

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-(trifluoromethoxy)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC32H31F5N8O3
  • Average mass670.632 Da
  • Monoisotopic mass670.243958 Da
  • ChemSpider ID2338977
  • 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-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluorométhoxy)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-(trifluormethoxy)benzyl]-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
2-(2,4-difluorophenyl)-3-(4-(4-(2-(4-trifluoromethoxybenzyl)-2H-1,2,4-triazol-3-one-4-yl)phenyl)piperazin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
210562-98-4 [RN]

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

SYN 2869 [DBID]
Syn-2869 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 777.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 424.2±35.7 °C
Index of Refraction: 1.631
Molar Refractivity: 167.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 44.34
ACD/KOC (pH 5.5): 237.82
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 603.50
ACD/KOC (pH 7.4): 3236.63
Polar Surface Area: 103 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 468.8±7.0 cm3

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