ChemSpider 2D Image | 8-Fluoro-N-{(2S)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluoromethyl)phenyl]-2-propanyl}-1,2,3,4-tetrahydro-6-isoquinolinesulfonamide | C23H25F4N3O3S

8-Fluoro-N-{(2S)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluoromethyl)phenyl]-2-propanyl}-1,2,3,4-tetrahydro-6-isoquinolinesulfonamide

  • Molecular FormulaC23H25F4N3O3S
  • Average mass499.522 Da
  • Monoisotopic mass499.155273 Da
  • ChemSpider ID35141995
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1627676-60-1 [RN]
6-Isoquinolinesulfonamide, 8-fluoro-1,2,3,4-tetrahydro-N-[(1S)-2-oxo-2-(1-pyrrolidinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]ethyl]- [ACD/Index Name]
8-Fluor-N-{(2S)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluormethyl)phenyl]-2-propanyl}-1,2,3,4-tetrahydro-6-isochinolinsulfonamid [German] [ACD/IUPAC Name]
8-Fluoro-N-{(2S)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluorométhyl)phényl]-2-propanyl}-1,2,3,4-tétrahydro-6-isoquinoléinesulfonamide [French] [ACD/IUPAC Name]
8-Fluoro-N-{(2S)-1-oxo-1-(1-pyrrolidinyl)-3-[3-(trifluoromethyl)phenyl]-2-propanyl}-1,2,3,4-tetrahydro-6-isoquinolinesulfonamide [ACD/IUPAC Name]
1627607-88-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.5±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.51
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 32.99
ACD/KOC (pH 7.4): 233.32
Polar Surface Area: 87 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 364.2±3.0 cm3

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