ChemSpider 2D Image | (4,6-Dimethyl-1-oxido-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl}methanone | C28H38F3N5O3

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

  • Molecular FormulaC28H38F3N5O3
  • Average mass549.628 Da
  • Monoisotopic mass549.292664 Da
  • ChemSpider ID9752329

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4,6-Dimethyl-1-oxido-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluormethyl)phenyl]ethyl}-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl}methanon [German] [ACD/IUPAC Name]
(4,6-Dimethyl-1-oxido-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl}methanone [ACD/IUPAC Name]
(4,6-Diméthyl-1-oxydo-5-pyrimidinyl){4-[(3S)-4-{(1R)-2-méthoxy-1-[4-(trifluorométhyl)phényl]éthyl}-3-méthyl-1-pipérazinyl]-4-méthyl-1-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4,6-dimethyl-1-oxido-5-pyrimidinyl)[4-[(3S)-4-[(1R)-2-methoxy-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: 1.3±0.1 g/cm3
Boiling Point: 648.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 345.8±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 143.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.37
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 116.34
Polar Surface Area: 74 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 432.6±7.0 cm3

Click to predict properties on the Chemicalize site


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