ChemSpider 2D Image | 4-[(3S,6S)-3-Acetyl-6-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-6-phenyl-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one | C26H26F6N4O3

4-[(3S,6S)-3-Acetyl-6-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-6-phenyl-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC26H26F6N4O3
  • Average mass556.500 Da
  • Monoisotopic mass556.190918 Da
  • ChemSpider ID9701686

  • 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, 4-[(3S,6S)-3-acetyl-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-piperidinyl]-2,4-dihydro- [ACD/Index Name]
4-[(3S,6S)-3-Acetyl-6-({(1R)-1-[3,5-bis(trifluormethyl)phenyl]ethoxy}methyl)-6-phenyl-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
4-[(3S,6S)-3-Acetyl-6-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-6-phenyl-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-[(3S,6S)-3-Acétyl-6-({(1R)-1-[3,5-bis(trifluorométhyl)phényl]éthoxy}méthyl)-6-phényl-3-pipéridinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 129.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 11.11
ACD/KOC (pH 5.5): 66.03
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 239.48
ACD/KOC (pH 7.4): 1423.05
Polar Surface Area: 83 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 399.5±7.0 cm3

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