ChemSpider 2D Image | 2-{[(4R)-4-(3-Bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-fluorophenyl)acetamide | C21H17BrFN3O4S

2-{[(4R)-4-(3-Bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-fluorophenyl)acetamide

  • Molecular FormulaC21H17BrFN3O4S
  • Average mass506.345 Da
  • Monoisotopic mass505.010712 Da
  • ChemSpider ID62497576

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{[(4R)-4-(3-Brom-4-hydroxy-5-methoxyphenyl)-3-cyan-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[(4R)-4-(3-Bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-{[(4R)-4-(3-Bromo-4-hydroxy-5-méthoxyphényl)-3-cyano-6-oxo-1,4,5,6-tétrahydro-2-pyridinyl]sulfanyl}-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-cyano-1,4,5,6-tetrahydro-6-oxo-2-pyridinyl]thio]-N-(4-fluorophenyl)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 721.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 390.2±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.85
ACD/KOC (pH 5.5): 2722.26
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 401.54
ACD/KOC (pH 7.4): 2473.94
Polar Surface Area: 137 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 308.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement