ChemSpider 2D Image | 6-{[(3R,4R)-4-Hydroxy-1-methyl-3-piperidinyl]methyl}-2-(3-{3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-4-(trifluoromethyl)-1-isoindolinone | C29H32F3N5O3

6-{[(3R,4R)-4-Hydroxy-1-methyl-3-piperidinyl]methyl}-2-(3-{3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-4-(trifluoromethyl)-1-isoindolinone

  • Molecular FormulaC29H32F3N5O3
  • Average mass555.591 Da
  • Monoisotopic mass555.245728 Da
  • ChemSpider ID129301224

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Isoindol-1-one, 2,3-dihydro-6-[[(3R,4R)-4-hydroxy-1-methyl-3-piperidinyl]methyl]-2-[3-[3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl]phenyl]-4-(trifluoromethyl)- [ACD/Index Name]
6-{[(3R,4R)-4-Hydroxy-1-methyl-3-piperidinyl]methyl}-2-(3-{3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-4-(trifluormethyl)-1-isoindolinon [German] [ACD/IUPAC Name]
6-{[(3R,4R)-4-Hydroxy-1-methyl-3-piperidinyl]methyl}-2-(3-{3-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-oxetanyl}phenyl)-4-(trifluoromethyl)-1-isoindolinone [ACD/IUPAC Name]
6-{[(3R,4R)-4-Hydroxy-1-méthyl-3-pipéridinyl]méthyl}-2-(3-{3-[(4-méthyl-4H-1,2,4-triazol-3-yl)méthyl]-3-oxétanyl}phényl)-4-(trifluorométhyl)-1-isoindolinone [French] [ACD/IUPAC 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: 741.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 401.9±35.7 °C
Index of Refraction: 1.654
Molar Refractivity: 142.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 6.90
ACD/KOC (pH 7.4): 83.04
Polar Surface Area: 84 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 388.1±7.0 cm3

Click to predict properties on the Chemicalize site


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