ChemSpider 2D Image | Fosaprepitant | C23H22F7N4O6P

Fosaprepitant

  • Molecular FormulaC23H22F7N4O6P
  • Average mass614.407 Da
  • Monoisotopic mass614.116516 Da
  • ChemSpider ID189912
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-3-(4-fluorphenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonsäure [German] [ACD/IUPAC Name]
(3-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid [ACD/IUPAC Name]
172673-20-0 [RN]
6L8OF9XRDC
Acide (3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluorométhyl)phényl]éthoxy}-3-(4-fluorophényl)-4-morpholinyl]méthyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonique [French] [ACD/IUPAC Name]
Fosaprepitant [Wiki]
Phosphonic acid, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-4,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]- [ACD/Index Name]
(3-(((2r,3s)-2-((1r)-1-(3,5-bis(TRIFLUOROMETHYL)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1h-1,2,4-triazol-1-yl)phosphonic acid
(3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
(3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8699 [DBID]
L-758298 [DBID]
MK-0517 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 125.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): -1.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 371.7±7.0 cm3

    Click to predict properties on the Chemicalize site






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