ChemSpider 2D Image | 1-{6-[(2R)-4-(4-Benzyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-2-methyl-1-piperazinyl]-4-(trifluoromethyl)-3-pyridinyl}ethanone | C27H28F3N5O

1-{6-[(2R)-4-(4-Benzyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-2-methyl-1-piperazinyl]-4-(trifluoromethyl)-3-pyridinyl}ethanone

  • Molecular FormulaC27H28F3N5O
  • Average mass495.539 Da
  • Monoisotopic mass495.224609 Da
  • ChemSpider ID76780636

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{6-[(2R)-4-(4-Benzyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-2-methyl-1-piperazinyl]-4-(trifluormethyl)-3-pyridinyl}ethanon [German] [ACD/IUPAC Name]
1-{6-[(2R)-4-(4-Benzyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-2-methyl-1-piperazinyl]-4-(trifluoromethyl)-3-pyridinyl}ethanone [ACD/IUPAC Name]
1-{6-[(2R)-4-(4-Benzyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-2-méthyl-1-pipérazinyl]-4-(trifluorométhyl)-3-pyridinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[6-[(2R)-4-[6,7-dihydro-4-(phenylmethyl)-5H-cyclopenta[d]pyridazin-1-yl]-2-methyl-1-piperazinyl]-4-(trifluoromethyl)-3-pyridinyl]- [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: 735.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.5±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 643.58
ACD/KOC (pH 5.5): 1650.70
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8215.02
ACD/KOC (pH 7.4): 21070.52
Polar Surface Area: 62 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 390.1±3.0 cm3

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