ChemSpider 2D Image | (3-{[(2S,3R)-2-{(1S)-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 | C23H22F7N4O6P

(3-{[(2S,3R)-2-{(1S)-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

  • Molecular FormulaC23H22F7N4O6P
  • Average mass614.407 Da
  • Monoisotopic mass614.116516 Da
  • ChemSpider ID29789950

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3-{[(2S,3R)-2-{(1S)-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-{[(2S,3R)-2-{(1S)-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]
Acide (3-{[(2S,3R)-2-{(1S)-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]
Phosphonic acid, [3-[[(2S,3R)-2-[(1S)-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]
172673-20-0 [RN]
Fosaprepitant [Wiki]
L 758298
P-[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

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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