ChemSpider 2D Image | 4-({3-[4-{[(3S,4R)-3-Fluoro-1-methyl-4-piperidinyl]amino}-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl]-2-propyn-1-yl}amino)-3-methoxy-N-methylbenzamide | C28H31F4N5O2

4-({3-[4-{[(3S,4R)-3-Fluoro-1-methyl-4-piperidinyl]amino}-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl]-2-propyn-1-yl}amino)-3-methoxy-N-methylbenzamide

  • Molecular FormulaC28H31F4N5O2
  • Average mass545.572 Da
  • Monoisotopic mass545.241394 Da
  • ChemSpider ID129309153

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-({3-[4-{[(3S,4R)-3-Fluor-1-methyl-4-piperidinyl]amino}-1-(2,2,2-trifluorethyl)-1H-indol-2-yl]-2-propin-1-yl}amino)-3-methoxy-N-methylbenzamid [German] [ACD/IUPAC Name]
4-({3-[4-{[(3S,4R)-3-Fluoro-1-methyl-4-piperidinyl]amino}-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl]-2-propyn-1-yl}amino)-3-methoxy-N-methylbenzamide [ACD/IUPAC Name]
4-({3-[4-{[(3S,4R)-3-Fluoro-1-méthyl-4-pipéridinyl]amino}-1-(2,2,2-trifluoroéthyl)-1H-indol-2-yl]-2-propyn-1-yl}amino)-3-méthoxy-N-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[3-[4-[[(3S,4R)-3-fluoro-1-methyl-4-piperidinyl]amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl]-2-propyn-1-yl]amino]-3-methoxy-N-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 368.0±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 140.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 23.54
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 211.03
ACD/KOC (pH 7.4): 1145.08
Polar Surface Area: 71 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 422.4±7.0 cm3

Click to predict properties on the Chemicalize site


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