ChemSpider 2D Image | N~3~-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-N~1~,N~1~-Dipropylbenzene-1,3,5-Tricarboxamide | C33H40F2N4O5

N3-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-N1,N1-Dipropylbenzene-1,3,5-Tricarboxamide

  • Molecular FormulaC33H40F2N4O5
  • Average mass610.691 Da
  • Monoisotopic mass610.296692 Da
  • ChemSpider ID17286399

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3,5-Benzenetricarboxamide, N3-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]propyl]-N1,N1-dipropyl- [ACD/Index Name]
N3-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-N1,N1-Dipropylbenzene-1,3,5-Tricarboxamide
N3-{(2S,3R)-1-(3,5-Difluorophenyl)-3-hydroxy-4-[(3-methoxybenzyl)amino]-2-butanyl}-N1,N1-dipropyl-1,3,5-benzenetricarboxamide [ACD/IUPAC Name]
N3-{(2S,3R)-1-(3,5-Difluorophényl)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-2-butanyl}-N1,N1-dipropyl-1,3,5-benzènetricarboxamide [French] [ACD/IUPAC Name]
N3-{(2S,3R)-1-(3,5-Difluorphenyl)-3-hydroxy-4-[(3-methoxybenzyl)amino]-2-butanyl}-N1,N1-dipropyl-1,3,5-benzoltricarboxamid [German] [ACD/IUPAC Name]
CHEMBL396765
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL396765/
MR0

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

Density: 1.2±0.1 g/cm3
Boiling Point: 814.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 446.3±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 164.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.52
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 21.14
ACD/KOC (pH 7.4): 154.27
Polar Surface Area: 134 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 496.7±3.0 cm3

Click to predict properties on the Chemicalize site


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