ChemSpider 2D Image | EMD-534085 | C25H31F3N4O2

EMD-534085

  • Molecular FormulaC25H31F3N4O2
  • Average mass476.534 Da
  • Monoisotopic mass476.239899 Da
  • ChemSpider ID24665690
  • defined stereocentres - 4 of 4 defined stereocentres


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

1-[2-(Dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluormethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]chinolin-2-yl]methyl}harnstoff [German] [ACD/IUPAC Name]
1-[2-(Diméthylamino)éthyl]-3-{[(2R,4aS,5R,10bS)-5-phényl-9-(trifluorométhyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoléin-2-yl]méthyl}urée [French] [ACD/IUPAC Name]
1-[2-(Dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea [ACD/IUPAC Name]
858668-07-2 [RN]
EMD-534085
Urea, N-[2-(dimethylamino)ethyl]-N'-[[(2R,4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-5-phenyl-9-(trifluoromethyl)-2H-pyrano[3,2-c]quinolin-2-yl]methyl]- [ACD/Index Name]
1-(2-(dimethylamino)ethyl)-3-(((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl)urea
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[5,6-c]quinolin-2-yl]methyl]-3-(2-dimethylaminoethyl)urea
EMD 534085
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL67QX8036 [DBID]
UNII:AL67QX8036 [DBID]
UNII-AL67QX8036 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.4±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 16.75
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 131.57
ACD/KOC (pH 7.4): 814.31
Polar Surface Area: 66 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 398.6±3.0 cm3

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