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Search term: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide | C31H35F3N4O3

N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide

  • Molecular FormulaC31H35F3N4O3
  • Average mass568.630 Da
  • Monoisotopic mass568.266113 Da
  • ChemSpider ID8183737
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-(Ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluormethyl)benzyl]amino}-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamid [German] [ACD/IUPAC Name]
3-(Ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamide [ACD/IUPAC Name]
3-(Éthylamino)-N-[(2S,3R)-3-hydroxy-1-phényl-4-{[3-(trifluorométhyl)benzyl]amino}-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(ethylamino)-N-[(1S,2R)-2-hydroxy-1-(phenylmethyl)-3-[[[3-(trifluoromethyl)phenyl]methyl]amino]propyl]-5-(2-oxo-1-pyrrolidinyl)- [ACD/Index Name]
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
hydroxyethylamine derivative, 6
VG6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 813.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 445.6±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 152.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 11.60
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 115.29
ACD/KOC (pH 7.4): 612.45
Polar Surface Area: 94 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 444.8±3.0 cm3

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