ChemSpider 2D Image | 3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide | C28H26ClF2N3OS

3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide

  • Molecular FormulaC28H26ClF2N3OS
  • Average mass526.040 Da
  • Monoisotopic mass525.145325 Da
  • ChemSpider ID35034363

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Chlor-4,7-difluor-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-4,7-difluoro-N-[trans-4-(méthylamino)cyclohexyl]-N-[3-(4-pyridinyl)benzyl]-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
3-Chloro-4,7-Difluoro-N-[trans-4-(Methylamino)cyclohexyl]-N-[3-(Pyridin-4-Yl)benzyl]-1-Benzothiophene-2-Carboxamide
Benzo[b]thiophene-2-carboxamide, 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[[3-(4-pyridinyl)phenyl]methyl]- [ACD/Index Name]
3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
612542-14-0 [RN]
Hh-Ag1.5
SAG1.5

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

Density: 1.4±0.1 g/cm3
Boiling Point: 692.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.6±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 12.53
ACD/KOC (pH 5.5): 25.55
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 30.82
ACD/KOC (pH 7.4): 62.83
Polar Surface Area: 73 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 384.7±5.0 cm3

Click to predict properties on the Chemicalize site


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