ChemSpider 2D Image | N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-5-Methyl-N,N-Dipropylisophthalamide | C34H41F2N3O4

N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-5-Methyl-N,N-Dipropylisophthalamide

  • Molecular FormulaC34H41F2N3O4
  • Average mass593.704 Da
  • Monoisotopic mass593.306519 Da
  • ChemSpider ID9788837

  • defined stereocentres - 4 of 4 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-2-[(2R,4R)-4-phenoxy-2-pyrrolidinyl]ethyl]-5-methyl-N1,N1-dipropyl- [ACD/Index Name]
N'-{(1R,2S)-3-(3,5-Difluorophényl)-1-hydroxy-1-[(2R,4R)-4-phénoxy-2-pyrrolidinyl]-2-propanyl}-5-méthyl-N,N-dipropylisophtalamide [French] [ACD/IUPAC Name]
N'-{(1R,2S)-3-(3,5-Difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxy-2-pyrrolidinyl]-2-propanyl}-5-methyl-N,N-dipropylisophthalamide [ACD/IUPAC Name]
N'-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
N'-{(1R,2S)-3-(3,5-Difluorphenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxy-2-pyrrolidinyl]-2-propanyl}-5-methyl-N,N-dipropylisophthalamid [German] [ACD/IUPAC Name]
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-5-Methyl-N,N-Dipropylisophthalamide
CS9
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL403727/
N1-((1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-((2R,4R)-4-phenoxypyrrolidin-2-yl)propan-2-yl)-5-methyl-N3,N3-dipropylisophthalamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 741.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.4±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 162.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 11.45
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 60.08
ACD/KOC (pH 7.4): 211.59
Polar Surface Area: 91 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 495.7±3.0 cm3

Click to predict properties on the Chemicalize site


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