ChemSpider 2D Image | N-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-3-{[(2r)-2-(Methoxymethyl)pyrrolidin-1-Yl]carbonyl}-5-Methylbenzamide | C34H39F2N3O5

N-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-3-{[(2r)-2-(Methoxymethyl)pyrrolidin-1-Yl]carbonyl}-5-Methylbenzamide

  • Molecular FormulaC34H39F2N3O5
  • Average mass607.687 Da
  • Monoisotopic mass607.285767 Da
  • ChemSpider ID9752815

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Benzamide, N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-2-[(2R,4R)-4-phenoxy-2-pyrrolidinyl]ethyl]-3-[[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl]-5-methyl- [ACD/Index Name]
N-{(1R,2S)-3-(3,5-Difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxy-2-pyrrolidinyl]-2-propanyl}-3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-methylbenzamide [ACD/IUPAC Name]
N-{(1R,2S)-3-(3,5-Difluorophényl)-1-hydroxy-1-[(2R,4R)-4-phénoxy-2-pyrrolidinyl]-2-propanyl}-3-{[(2R)-2-(méthoxyméthyl)-1-pyrrolidinyl]carbonyl}-5-méthylbenzamide [French] [ACD/IUPAC Name]
N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl}-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide
N-{(1R,2S)-3-(3,5-Difluorphenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxy-2-pyrrolidinyl]-2-propanyl}-3-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-methylbenzamid [German] [ACD/IUPAC Name]
N-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-3-{[(2r)-2-(Methoxymethyl)pyrrolidin-1-Yl]carbonyl}-5-Methylbenzamide
845972-20-5 [RN]
BenzaMide, N-[(1S,2R)-1-[(3,5-difluorophenyl)Methyl]-2-hydroxy-2-[(2R,4R)-4-phenoxy-2-pyrrolidinyl]ethyl]-3-[[(2R)-2-(MethoxyMethyl)-1-pyrrolidinyl]carbonyl]-5-Methyl-;BACE-1 inhibitor
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL403195/
N-((1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-((2R,4R)-4-phenoxypyrrolidin-2-yl)propan-2-yl)-3-((R)-2-(methoxymethyl)pyrrolidine-1-carbonyl)-5-methylbenzamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 755.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 410.7±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 162.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.88
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 53.47
Polar Surface Area: 100 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 485.7±3.0 cm3

Click to predict properties on the Chemicalize site


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