ChemSpider 2D Image | N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide | C32H38F2IN3O3

N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide

  • Molecular FormulaC32H38F2IN3O3
  • Average mass677.564 Da
  • Monoisotopic mass677.192566 Da
  • ChemSpider ID9803698

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Benzenedicarboxamide, N3-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[[(3-iodophenyl)methyl]amino]propyl]-5-methyl-N1,N1-dipropyl- [ACD/Index Name]
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
N'-{(2S,3R)-1-(3,5-Difluorophényl)-3-hydroxy-4-[(3-iodobenzyl)amino]-2-butanyl}-5-méthyl-N,N-dipropylisophtalamide [French] [ACD/IUPAC Name]
N'-{(2S,3R)-1-(3,5-Difluorophenyl)-3-hydroxy-4-[(3-iodobenzyl)amino]-2-butanyl}-5-methyl-N,N-dipropylisophthalamide [ACD/IUPAC Name]
N'-{(2S,3R)-1-(3,5-Difluorphenyl)-3-hydroxy-4-[(3-iodbenzyl)amino]-2-butanyl}-5-methyl-N,N-dipropylisophthalamid [German] [ACD/IUPAC Name]
1,3-Benzenedicarboxamide, N'-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[[(3-iodophenyl)methyl]amino]propyl]-5-methyl-N,N-dipropyl- (9CI)
388063-46-5 [RN]
F2I
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373533/
hydroxyethyl secondary amine (HEA) inhibitor 6b
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 784.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 428.1±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 167.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 34.17
ACD/KOC (pH 5.5): 84.51
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 1719.14
ACD/KOC (pH 7.4): 4251.61
Polar Surface Area: 82 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 492.4±3.0 cm3

Click to predict properties on the Chemicalize site


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