ChemSpider 2D Image | Alternative Stereochemistry Form of Aprepitant CSID133235 | C23H21F7N4O3

Alternative Stereochemistry Form of Aprepitant CSID133235

  • Molecular FormulaC23H21F7N4O3
  • Average mass534.427 Da
  • Monoisotopic mass534.150208 Da
  • ChemSpider ID133235
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Alternative Stereochemistry Form of Aprepitant CSID133235 [REDIRECT]
3H-1,2,4-Triazol-3-one, 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro- [ACD/Index Name]
5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
5-{[(2S,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-{[(2S,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-{[(2S,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]
5-{[(2S,3R)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one
(1r,2s,3r)-aprepitant
1185502-97-9 [RN]
170729-80-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 754030 [DBID]
MK 0869 [DBID]
MK 869 [DBID]

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): 3.35
ACD/BCF (pH 5.5): 203.99
ACD/KOC (pH 5.5): 1550.53
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.79
ACD/KOC (pH 7.4): 1587.02
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

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