ChemSpider 2D Image | 2-[(1R,5S)-3-({5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid | C29H25F4N3O5S

2-[(1R,5S)-3-({5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

  • Molecular FormulaC29H25F4N3O5S
  • Average mass603.584 Da
  • Monoisotopic mass603.145081 Da
  • ChemSpider ID68025401

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1383816-29-2 [RN]
2-[(1R,5S)-3-({5-Cyclopropyl-3-[2-(trifluormethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]oct-8-yl]-4-fluor-1,3-benzothiazol-6-carbonsäure [German] [ACD/IUPAC Name]
2-[(1R,5S)-3-({5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid [ACD/IUPAC Name]
6-Benzothiazolecarboxylic acid, 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro- [ACD/Index Name]
Acide 2-[(1R,5S)-3-({5-cyclopropyl-3-[2-(trifluorométhoxy)phényl]-1,2-oxazol-4-yl}méthoxy)-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylique [French] [ACD/IUPAC Name]
2-((1R,5S)-3-((5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazol-4-yl)methoxy)-8-azabicyclo[3.2.1]octan-8-yl)-4-fluorobenzo[d]thiazole-6-carboxylic acid
tropifexor [INN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 700.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.1±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 143.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 227.47
ACD/KOC (pH 5.5): 563.20
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 10.62
ACD/KOC (pH 7.4): 26.29
Polar Surface Area: 126 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 388.1±5.0 cm3

Click to predict properties on the Chemicalize site


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