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

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

  • Molecular FormulaC23H21F7N4O3
  • Average mass534.427 Da
  • Monoisotopic mass534.150208 Da
  • ChemSpider ID29787264
  • 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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,4-dihydro- [ACD/Index Name]
5-{[(2R,3R)-2-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-3-(4-fluorphenyl)-4-morpholinyl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-{[(2R,3R)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-{[(2R,3R)-2-{(1R)-1-[3,5-Bis(trifluorométhyl)phényl]éthoxy}-3-(4-fluorophényl)-4-morpholinyl]méthyl}-1,2-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
(R,R,R)-Aprepitant
1148113-53-4 [RN]
3-(((2r,3r)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1h-1,2,4-triazol-5(4h)-one
3-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
3-[[(2R,3R)-2-[(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholino]methyl]-1H-1,2,4-triazol-5(4H)-one ((R,R,R)-Aprepitant)
5-[[(2R,3R)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-
More...

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: 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






Advertisement