ChemSpider 2D Image | 4-[(4-Ethyl-1-piperazinyl)methyl]-N-{(1S,1aS,6bR)-5-[(2-oxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}-3-(trifluoromethyl)benzamide | C31H31F3N6O4

4-[(4-Ethyl-1-piperazinyl)methyl]-N-{(1S,1aS,6bR)-5-[(2-oxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}-3-(trifluoromethyl)benzamide

  • Molecular FormulaC31H31F3N6O4
  • Average mass608.611 Da
  • Monoisotopic mass608.235901 Da
  • ChemSpider ID129144606

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[(4-Ethyl-1-piperazinyl)methyl]-N-{(1S,1aS,6bR)-5-[(2-oxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
4-[(4-Ethyl-1-piperazinyl)methyl]-N-{(1S,1aS,6bR)-5-[(2-oxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
4-[(4-Éthyl-1-pipérazinyl)méthyl]-N-{(1S,1aS,6bR)-5-[(2-oxo-1,2,3,4-tétrahydropyrido[2,3-d]pyrimidin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl}-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[(1S,1aS,6bR)-1a,6b-dihydro-5-[(1,2,3,4-tetrahydro-2-oxopyrido[2,3-d]pyrimidin-5-yl)oxy]-1H-cyclopropa[b]benzofuran-1-yl]-4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 679.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.8±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 153.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.99
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 18.81
ACD/KOC (pH 7.4): 203.67
Polar Surface Area: 108 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 409.0±5.0 cm3

Click to predict properties on the Chemicalize site


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