ChemSpider 2D Image | (1S,3R,4R)-1-[(2-Cyanobenzyl)oxy]-N-cyclopropyl-3,4-dihydroxy-5-{[3-(trifluoromethoxy)benzyl]oxy}cyclohexanecarboxamide | C26H27F3N2O6

(1S,3R,4R)-1-[(2-Cyanobenzyl)oxy]-N-cyclopropyl-3,4-dihydroxy-5-{[3-(trifluoromethoxy)benzyl]oxy}cyclohexanecarboxamide

  • Molecular FormulaC26H27F3N2O6
  • Average mass520.498 Da
  • Monoisotopic mass520.182129 Da
  • ChemSpider ID29258102

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,3R,4R)-1-[(2-Cyanbenzyl)oxy]-N-cyclopropyl-3,4-dihydroxy-5-{[3-(trifluormethoxy)benzyl]oxy}cyclohexancarboxamid [German] [ACD/IUPAC Name]
(1S,3R,4R)-1-[(2-Cyanobenzyl)oxy]-N-cyclopropyl-3,4-dihydroxy-5-{[3-(trifluoromethoxy)benzyl]oxy}cyclohexanecarboxamide [ACD/IUPAC Name]
(1S,3R,4R)-1-[(2-Cyanobenzyl)oxy]-N-cyclopropyl-3,4-dihydroxy-5-{[3-(trifluorométhoxy)benzyl]oxy}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 1-[(2-cyanophenyl)methoxy]-N-cyclopropyl-3,4-dihydroxy-5-[[3-(trifluoromethoxy)phenyl]methoxy]-, (1S,3R,4R)- [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: 658.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 352.2±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.55
ACD/KOC (pH 5.5): 1325.28
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.55
ACD/KOC (pH 7.4): 1325.28
Polar Surface Area: 121 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 368.3±5.0 cm3

Click to predict properties on the Chemicalize site


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