ChemSpider 2D Image | (2R)-2,4-Dimethyl-1'-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one | C26H33F3N4O3

(2R)-2,4-Dimethyl-1'-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one

  • Molecular FormulaC26H33F3N4O3
  • Average mass506.560 Da
  • Monoisotopic mass506.250488 Da
  • ChemSpider ID80819584

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2,4-Dimethyl-1'-{[3-(trifluormethyl)-1H-pyrazol-1-yl]acetyl}-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-on [German] [ACD/IUPAC Name]
(2R)-2,4-Dimethyl-1'-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one [ACD/IUPAC Name]
(2R)-2,4-Diméthyl-1'-{2-[3-(trifluorométhyl)-1H-pyrazol-1-yl]acétyl}-4,5,7,8,9,10-hexahydrospiro[1,4-benzoxazacyclododecine-6,4'-piperidin]-3(2H)-one [French] [ACD/IUPAC Name]
Spiro[6H-1,4-benzoxaazacyclododecine-6,4'-piperidin]-3(2H)-one, 4,5,7,8,9,10-hexahydro-2,4-dimethyl-1'-[2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]-, (2R)- [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: 662.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 130.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 856.25
ACD/KOC (pH 5.5): 4372.77
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 856.26
ACD/KOC (pH 7.4): 4372.78
Polar Surface Area: 68 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 392.4±7.0 cm3

Click to predict properties on the Chemicalize site


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