ChemSpider 2D Image | serlopitant | C29H28F7NO2

serlopitant

  • Molecular FormulaC29H28F7NO2
  • Average mass555.527 Da
  • Monoisotopic mass555.200806 Da
  • ChemSpider ID24686685
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

277V92K32B
2-Cyclopenten-1-one, 3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)octahydro-2H-isoindol-2-yl]- [ACD/Index Name]
3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluormethyl)phenyl]ethoxy}-4-(4-fluorphenyl)octahydro-2H-isoindol-2-yl]-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2H-isoindol-2-yl]-2-cyclopenten-1-one [ACD/IUPAC Name]
3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluorométhyl)phényl]éthoxy}-4-(4-fluorophényl)octahydro-2H-isoindol-2-yl]-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
860642-69-9 [RN]
8990
serlopitant [INN] [USAN]
serlopitant [French] [INN]
serlopitant [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 523.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.5±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 24097.09
ACD/KOC (pH 5.5): 35526.96
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 66234.46
ACD/KOC (pH 7.4): 97651.16
Polar Surface Area: 30 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 409.5±5.0 cm3

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