ChemSpider 2D Image | N-{(1R,3aR,4aR,6R,8aR,9S,9aS)-1-Methyl-3-oxo-9-[(E)-2-{5-[3-(trifluoromethyl)phenyl]-2-pyridinyl}vinyl]dodecahydronaphtho[2,3-c]furan-6-yl}acetamide | C29H31F3N2O3

N-{(1R,3aR,4aR,6R,8aR,9S,9aS)-1-Methyl-3-oxo-9-[(E)-2-{5-[3-(trifluoromethyl)phenyl]-2-pyridinyl}vinyl]dodecahydronaphtho[2,3-c]furan-6-yl}acetamide

  • Molecular FormulaC29H31F3N2O3
  • Average mass512.563 Da
  • Monoisotopic mass512.228699 Da
  • ChemSpider ID24687419

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Acetamide, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-dodecahydro-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]naphtho[2,3-c]furan-6-yl]- [ACD/Index Name]
N-{(1R,3aR,4aR,6R,8aR,9S,9aS)-1-Methyl-3-oxo-9-[(E)-2-{5-[3-(trifluormethyl)phenyl]-2-pyridinyl}vinyl]dodecahydronaphtho[2,3-c]furan-6-yl}acetamid [German] [ACD/IUPAC Name]
N-{(1R,3aR,4aR,6R,8aR,9S,9aS)-1-Methyl-3-oxo-9-[(E)-2-{5-[3-(trifluoromethyl)phenyl]-2-pyridinyl}vinyl]dodecahydronaphtho[2,3-c]furan-6-yl}acetamide [ACD/IUPAC Name]
N-{(1R,3aR,4aR,6R,8aR,9S,9aS)-1-Méthyl-3-oxo-9-[(E)-2-{5-[3-(trifluorométhyl)phényl]-2-pyridinyl}vinyl]dodécahydronaphto[2,3-c]furan-6-yl}acétamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447913/
N-((1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-((E)-2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-dodecahydronaphtho[2,3-c]furan-6-yl)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 374.8±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1801.05
ACD/KOC (pH 5.5): 7392.63
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1846.32
ACD/KOC (pH 7.4): 7578.46
Polar Surface Area: 68 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 398.4±5.0 cm3

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