ChemSpider 2D Image | 6-(1,3-Benzodioxol-5-ylcarbonyl)-3-(2-butyn-1-yl)-2-({(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}amino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one | C28H25F3N4O4

6-(1,3-Benzodioxol-5-ylcarbonyl)-3-(2-butyn-1-yl)-2-({(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}amino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC28H25F3N4O4
  • Average mass538.518 Da
  • Monoisotopic mass538.182800 Da
  • ChemSpider ID58920108

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

6-(1,3-Benzodioxol-5-ylcarbonyl)-3-(2-butin-1-yl)-2-({(1S)-1-[4-(trifluormethyl)phenyl]ethyl}amino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
6-(1,3-Benzodioxol-5-ylcarbonyl)-3-(2-butyn-1-yl)-2-({(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}amino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
6-(1,3-Benzodioxol-5-ylcarbonyl)-3-(2-butyn-1-yl)-2-({(1S)-1-[4-(trifluorométhyl)phényl]éthyl}amino)-5,6,7,8-tétrahydropyrido[4,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Pyrido[4,3-d]pyrimidin-4(3H)-one, 6-(1,3-benzodioxol-5-ylcarbonyl)-3-(2-butyn-1-yl)-5,6,7,8-tetrahydro-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 686.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.0±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 137.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.57
ACD/KOC (pH 5.5): 1656.22
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.57
ACD/KOC (pH 7.4): 1656.23
Polar Surface Area: 83 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 390.9±7.0 cm3

Click to predict properties on the Chemicalize site


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