ChemSpider 2D Image | N-{4-[(1R,5S)-6-Acetyl-3,6-diazabicyclo[3.1.1]hept-3-yl]-2-fluorobenzyl}-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide | C23H25F4N3O3S

N-{4-[(1R,5S)-6-Acetyl-3,6-diazabicyclo[3.1.1]hept-3-yl]-2-fluorobenzyl}-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

  • Molecular FormulaC23H25F4N3O3S
  • Average mass499.522 Da
  • Monoisotopic mass499.155273 Da
  • ChemSpider ID76770125

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzenemethanesulfonamide, N-[[4-[(1R,5S)-6-acetyl-3,6-diazabicyclo[3.1.1]hept-3-yl]-2-fluorophenyl]methyl]-N-(2,2,2-trifluoroethyl)- [ACD/Index Name]
N-{4-[(1R,5S)-6-Acetyl-3,6-diazabicyclo[3.1.1]hept-3-yl]-2-fluorbenzyl}-1-phenyl-N-(2,2,2-trifluorethyl)methansulfonamid [German] [ACD/IUPAC Name]
N-{4-[(1R,5S)-6-Acetyl-3,6-diazabicyclo[3.1.1]hept-3-yl]-2-fluorobenzyl}-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide [ACD/IUPAC Name]
N-{4-[(1R,5S)-6-Acétyl-3,6-diazabicyclo[3.1.1]hept-3-yl]-2-fluorobenzyl}-1-phényl-N-(2,2,2-trifluoroéthyl)méthanesulfonamide [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: 643.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.2±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 767.32
ACD/KOC (pH 5.5): 4042.33
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 767.53
ACD/KOC (pH 7.4): 4043.44
Polar Surface Area: 69 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 358.2±3.0 cm3

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