ChemSpider 2D Image | (4,6-Dimethyl-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl}methanone | C27H36F3N5O2

(4,6-Dimethyl-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl}methanone

  • Molecular FormulaC27H36F3N5O2
  • Average mass519.602 Da
  • Monoisotopic mass519.282104 Da
  • ChemSpider ID9722887

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4,6-Dimethyl-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-hydroxy-1-[4-(trifluormethyl)phenyl]ethyl}-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl}methanon [German] [ACD/IUPAC Name]
(4,6-Dimethyl-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl}methanone [ACD/IUPAC Name]
(4,6-Diméthyl-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-hydroxy-1-[4-(trifluorométhyl)phényl]éthyl}-3-méthyl-1-pipérazinyl]-4-méthyl-1-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4,6-dimethyl-5-pyrimidinyl)[4-[(3S)-4-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 636.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 338.5±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.61
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 24.88
ACD/KOC (pH 7.4): 294.05
Polar Surface Area: 73 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 420.7±3.0 cm3

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