ChemSpider 2D Image | 3,3,3-Trifluoro-1-{4-[(1R)-1-(2-{[6-(5-isopropoxy-4-pyrimidinyl)-1H-benzimidazol-2-yl]amino}-4-pyridinyl)ethyl]-1-piperazinyl}-1-propanone | C28H31F3N8O2

3,3,3-Trifluoro-1-{4-[(1R)-1-(2-{[6-(5-isopropoxy-4-pyrimidinyl)-1H-benzimidazol-2-yl]amino}-4-pyridinyl)ethyl]-1-piperazinyl}-1-propanone

  • Molecular FormulaC28H31F3N8O2
  • Average mass568.593 Da
  • Monoisotopic mass568.252197 Da
  • ChemSpider ID128442268

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Propanone, 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-[5-(1-methylethoxy)-4-pyrimidinyl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]-1-piperazinyl]- [ACD/Index Name]
3,3,3-Trifluor-1-{4-[(1R)-1-(2-{[6-(5-isopropoxy-4-pyrimidinyl)-1H-benzimidazol-2-yl]amino}-4-pyridinyl)ethyl]-1-piperazinyl}-1-propanon [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-1-{4-[(1R)-1-(2-{[6-(5-isopropoxy-4-pyrimidinyl)-1H-benzimidazol-2-yl]amino}-4-pyridinyl)ethyl]-1-piperazinyl}-1-propanone [ACD/IUPAC Name]
3,3,3-Trifluoro-1-{4-[(1R)-1-(2-{[6-(5-isopropoxy-4-pyrimidinyl)-1H-benzimidazol-2-yl]amino}-4-pyridinyl)éthyl]-1-pipérazinyl}-1-propanone [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4543618/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.5±35.7 °C
Index of Refraction: 1.619
Molar Refractivity: 148.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 67.02
ACD/KOC (pH 5.5): 601.22
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 110.82
ACD/KOC (pH 7.4): 994.16
Polar Surface Area: 112 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 422.3±3.0 cm3

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