ChemSpider 2D Image | 3-[5-Chloro-2-(ethylsulfonyl)benzyl]-7-{[(3S)-3-(methylamino)-1-piperidinyl]methyl}-2,4-dioxo-6-(trifluoromethyl)decahydro-8-quinazolinecarbonitrile | C26H33ClF3N5O4S

3-[5-Chloro-2-(ethylsulfonyl)benzyl]-7-{[(3S)-3-(methylamino)-1-piperidinyl]methyl}-2,4-dioxo-6-(trifluoromethyl)decahydro-8-quinazolinecarbonitrile

  • Molecular FormulaC26H33ClF3N5O4S
  • Average mass604.084 Da
  • Monoisotopic mass603.189392 Da
  • ChemSpider ID129039293

  • defined stereocentres - 1 of 6 defined stereocentres

More details:

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

3-[5-Chlor-2-(ethylsulfonyl)benzyl]-7-{[(3S)-3-(methylamino)-1-piperidinyl]methyl}-2,4-dioxo-6-(trifluormethyl)decahydro-8-chinazolincarbonitril [German] [ACD/IUPAC Name]
3-[5-Chloro-2-(ethylsulfonyl)benzyl]-7-{[(3S)-3-(methylamino)-1-piperidinyl]methyl}-2,4-dioxo-6-(trifluoromethyl)decahydro-8-quinazolinecarbonitrile [ACD/IUPAC Name]
3-[5-Chloro-2-(éthylsulfonyl)benzyl]-7-{[(3S)-3-(méthylamino)-1-pipéridinyl]méthyl}-2,4-dioxo-6-(trifluorométhyl)décahydro-8-quinazolinecarbonitrile [French] [ACD/IUPAC Name]
8-Quinazolinecarbonitrile, 3-[[5-chloro-2-(ethylsulfonyl)phenyl]methyl]decahydro-7-[[(3S)-3-(methylamino)-1-piperidinyl]methyl]-2,4-dioxo-6-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 422.8±5.0 cm3

Click to predict properties on the Chemicalize site


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