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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}methanesulfonamide | C28H31F3N2O4S

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}methanesulfonamide

  • Molecular FormulaC28H31F3N2O4S
  • Average mass548.617 Da
  • Monoisotopic mass548.195679 Da
  • ChemSpider ID24687421

  • 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

Methanesulfonamide, 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}methansulfonamid [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}methanesulfonamide [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}méthanesulfonamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447996/
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)methanesulfonamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 686.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.8±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1649.01
ACD/KOC (pH 5.5): 6942.01
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1688.49
ACD/KOC (pH 7.4): 7108.22
Polar Surface Area: 94 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 404.3±5.0 cm3

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