ChemSpider 2D Image | 5-{[(2R,3R)-2-{(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one | C23H21F7N4O3

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

  • Molecular FormulaC23H21F7N4O3
  • Average mass534.427 Da
  • Monoisotopic mass534.150208 Da
  • ChemSpider ID44211528

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3H-1,2,4-Triazol-3-one, 5-[[(2R,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,4-dihydro- [ACD/Index Name]
5-{[(2R,3R)-2-{(1S)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-3-(4-fluorphenyl)-4-morpholinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-{[(2R,3R)-2-{(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-{[(2R,3R)-2-{(1S)-1-[3,5-Bis(trifluorométhyl)phényl]éthoxy}-3-(4-fluorophényl)-4-morpholinyl]méthyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
(1s,2r,3r)-aprepitant
1242175-34-3 [RN]
5-(((2R,3R)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one
MFCD24386575

    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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