ChemSpider 2D Image | 6-{[(3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-1-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-3-methyl-2-oxo-3-piperidinyl]methyl}nicotinic acid | C34H38Cl2N2O5S

6-{[(3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-1-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-3-methyl-2-oxo-3-piperidinyl]methyl}nicotinic acid

  • Molecular FormulaC34H38Cl2N2O5S
  • Average mass657.647 Da
  • Monoisotopic mass656.187866 Da
  • ChemSpider ID34236040

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-Pyridinecarboxylic acid, 6-[[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(1,1-dimethylethyl)sulfonyl]ethyl]-3-methyl-2-oxo-3-piperidinyl]methyl]- [ACD/Index Name]
6-{[(3r,5r,6s)-1-[(1s)-2-(Tert-Butylsulfonyl)-1-Cyclopropylethyl]-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-3-Methyl-2-Oxopiperidin-3-Yl]methyl}pyridine-3-Carboxylic Acid
6-{[(3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-1-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-3-methyl-2-oxo-3-piperidinyl]methyl}nicotinic acid [ACD/IUPAC Name]
6-{[(3R,5R,6S)-5-(3-Chlorphenyl)-6-(4-chlorphenyl)-1-{(1S)-1-cyclopropyl-2-[(2-methyl-2-propanyl)sulfonyl]ethyl}-3-methyl-2-oxo-3-piperidinyl]methyl}nicotinsäure [German] [ACD/IUPAC Name]
Acide 6-{[(3R,5R,6S)-5-(3-chlorophényl)-6-(4-chlorophényl)-1-{(1S)-1-cyclopropyl-2-[(2-méthyl-2-propanyl)sulfonyl]éthyl}-3-méthyl-2-oxo-3-pipéridinyl]méthyl}nicotinique [French] [ACD/IUPAC Name]
2U5

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

Density: 1.3±0.1 g/cm3
Boiling Point: 810.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.5±3.0 kJ/mol
Flash Point: 444.0±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 172.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 510.33
ACD/KOC (pH 5.5): 842.96
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 39.24
ACD/KOC (pH 7.4): 64.82
Polar Surface Area: 113 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 497.3±3.0 cm3

Click to predict properties on the Chemicalize site


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