ChemSpider 2D Image | 5-{[(2S,3R)-2-{[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl](1,2-~2~H_2_)ethyl]oxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one | C23H19D2F7N4O3

5-{[(2S,3R)-2-{[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl](1,2-2H2)ethyl]oxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC23H19D2F7N4O3
  • Average mass536.439 Da
  • Monoisotopic mass536.162720 Da
  • ChemSpider ID78076150

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

3H-1,2,4-Triazol-3-one, 5-[[(2S,3R)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl-1,2-d2]oxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,4-dihydro- [ACD/Index Name]
5-{[(2S,3R)-2-{[(1S)-1-[3,5-Bis(trifluormethyl)phenyl](1,2-2H2)ethyl]oxy}-3-(4-fluorphenyl)-4-morpholinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-{[(2S,3R)-2-{[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl](1,2-2H2)ethyl]oxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-{[(2S,3R)-2-{[(1S)-1-[3,5-Bis(trifluorométhyl)phényl](1,2-2H2)éthyl]oxy}-3-(4-fluorophényl)-4-morpholinyl]méthyl}-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: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 484.38
ACD/KOC (pH 5.5): 2891.46
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 349.63
ACD/KOC (pH 7.4): 2087.09
Polar Surface Area: 75 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 353.6±7.0 cm3

Click to predict properties on the Chemicalize site


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