ChemSpider 2D Image | APREPITANT-D4 | C23H17D4F7N4O3

APREPITANT-D4

  • Molecular FormulaC23H17D4F7N4O3
  • Average mass538.451 Da
  • Monoisotopic mass538.175293 Da
  • ChemSpider ID48058066

  • 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

1133387-60-6 [RN]
3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl-2,3,5,6-d4)-4-morpholinyl]methyl]-2,4-dihydro- [ACD/Index Name]
5-({(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-3-[4-fluor(2H4)phenyl]-4-morpholinyl}methyl)-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]ethoxy}-3-[4-fluoro(2H4)phenyl]-4-morpholinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-({(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluorométhyl)phényl]éthoxy}-3-[4-fluoro(2H4)phényl]-4-morpholinyl}méthyl)-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
APREPITANT-D4
170729-80-3 [RN]
5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl-2,3,5,6-d4)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
aprepitant labeled d4
More...

    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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