ChemSpider 2D Image | 2-{[2-(3-{3-[(4-Methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-3-oxo-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]methyl}-1,2,3,4-tetrahydro-6-isoquinolinecarbonitrile | C33H29F3N6O2

2-{[2-(3-{3-[(4-Methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-3-oxo-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]methyl}-1,2,3,4-tetrahydro-6-isoquinolinecarbonitrile

  • Molecular FormulaC33H29F3N6O2
  • Average mass598.618 Da
  • Monoisotopic mass598.230408 Da
  • ChemSpider ID129217309

More details:

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

2-{[2-(3-{3-[(4-Methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-3-oxo-7-(trifluormethyl)-2,3-dihydro-1H-isoindol-5-yl]methyl}-1,2,3,4-tetrahydro-6-isochinolincarbonitril [German] [ACD/IUPAC Name]
2-{[2-(3-{3-[(4-Méthyl-4H-1,2,4-triazol-3-yl)méthyl]-3-oxétanyl}phényl)-3-oxo-7-(trifluorométhyl)-2,3-dihydro-1H-isoindol-5-yl]méthyl}-1,2,3,4-tétrahydro-6-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-{[2-(3-{3-[(4-Methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-3-oxo-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]methyl}-1,2,3,4-tetrahydro-6-isoquinolinecarbonitrile [ACD/IUPAC Name]
6-Isoquinolinecarbonitrile, 2-[[2,3-dihydro-2-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,2,3,4-tetrahydro- [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: 771.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 420.1±35.7 °C
Index of Refraction: 1.676
Molar Refractivity: 159.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 26.68
ACD/KOC (pH 5.5): 191.43
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 233.27
ACD/KOC (pH 7.4): 1673.74
Polar Surface Area: 87 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 424.0±7.0 cm3

Click to predict properties on the Chemicalize site


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