ChemSpider 2D Image | 5-{[(2R,3S)-2-{[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl](1,2-~2~H_2_)ethyl]oxy}-3-(4-fluorophenyl)-4-morpholinyl](~13~C)methyl}(5-~13~C)-2,4-dihydro-3H-1,2,4-triazol-3-one | C2113C2H19D2F7N4O3

5-{[(2R,3S)-2-{[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl](1,2-2H2)ethyl]oxy}-3-(4-fluorophenyl)-4-morpholinyl](13C)methyl}(5-13C)-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC2113C2H19D2F7N4O3
  • Average mass538.424 Da
  • Monoisotopic mass538.169434 Da
  • ChemSpider ID48058065
  • 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-5-13C, 5-[[(2R,3S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl-1,2-d2]oxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl-13C]-2,4-dihydro- [ACD/Index Name]
5-{[(2R,3S)-2-{[(1R)-1-[3,5-Bis(trifluormethyl)phenyl](1,2-2H2)ethyl]oxy}-3-(4-fluorphenyl)-4-morpholinyl](13C)methyl}(5-13C)-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-{[(2R,3S)-2-{[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl](1,2-2H2)ethyl]oxy}-3-(4-fluorophenyl)-4-morpholinyl](13C)methyl}(5-13C)-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-{[(2R,3S)-2-{[(1R)-1-[3,5-Bis(trifluorométhyl)phényl](1,2-2H2)éthyl]oxy}-3-(4-fluorophényl)-4-morpholinyl](13C)méthyl}(5-13C)-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
1217676-37-3 [RN]
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-1,2-dideuterioethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
aprepitant-13c2,d2 (major)

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

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:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
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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