ChemSpider 2D Image | 4-Chloro-2-fluoro-5-{[4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-1-piperidinyl]carbonyl}-N-methylbenzenesulfonamide | C36H40ClF2N5O3S

4-Chloro-2-fluoro-5-{[4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-1-piperidinyl]carbonyl}-N-methylbenzenesulfonamide

  • Molecular FormulaC36H40ClF2N5O3S
  • Average mass696.249 Da
  • Monoisotopic mass695.250854 Da
  • ChemSpider ID8525186
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

4-Chlor-2-fluor-5-{[4-(3-fluorphenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-1-piperidinyl]carbonyl}-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-2-fluoro-5-{[4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-1-piperidinyl]carbonyl}-N-methylbenzenesulfonamide [ACD/IUPAC Name]
4-Chloro-2-fluoro-5-{[4-(3-fluorophényl)-4-{2-[(1R,5S)-3-(2-méthyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]éthyl}-1-pipéridinyl]carbonyl}-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-2-fluoro-5-[[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl]-1-piperidinyl]carbonyl]-N-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 839.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.0±3.0 kJ/mol
Flash Point: 461.6±37.1 °C
Index of Refraction: 1.675
Molar Refractivity: 183.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 8.37
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 15.44
ACD/KOC (pH 7.4): 38.43
Polar Surface Area: 96 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 489.2±7.0 cm3

Click to predict properties on the Chemicalize site






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