ChemSpider 2D Image | SJ-733 | C24H16F4N4O2

SJ-733

  • Molecular FormulaC24H16F4N4O2
  • Average mass468.403 Da
  • Monoisotopic mass468.120941 Da
  • ChemSpider ID52084616
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4S)-N-(3-Cyan-4-fluorphenyl)-1-oxo-3-(3-pyridinyl)-2-(2,2,2-trifluorethyl)-1,2,3,4-tetrahydro-4-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S,4S)-N-(3-Cyano-4-fluorophényl)-1-oxo-3-(3-pyridinyl)-2-(2,2,2-trifluoroéthyl)-1,2,3,4-tétrahydro-4-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S,4S)-N-(3-Cyano-4-fluorophenyl)-1-oxo-3-(3-pyridinyl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide [ACD/IUPAC Name]
4-Isoquinolinecarboxamide, N-(3-cyano-4-fluorophenyl)-1,2,3,4-tetrahydro-1-oxo-3-(3-pyridinyl)-2-(2,2,2-trifluoroethyl)-, (3S,4S)- [ACD/Index Name]
SJ-733
1424799-20-1 [RN]
UNII:VT3A7NA96K

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 633.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.7±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 124.18
ACD/KOC (pH 5.5): 1036.80
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.43
ACD/KOC (pH 7.4): 1264.32
Polar Surface Area: 86 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 319.2±5.0 cm3

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