ChemSpider 2D Image | 1-[3,5-Di(1H-1,2,3-triazol-1-yl)phenyl]-3-{(2R,4R)-4-[(3S)-3-(4-fluorobenzyl)-1-piperidinyl]-4-hydroxy-2-butanyl}urea | C27H32FN9O2

1-[3,5-Di(1H-1,2,3-triazol-1-yl)phenyl]-3-{(2R,4R)-4-[(3S)-3-(4-fluorobenzyl)-1-piperidinyl]-4-hydroxy-2-butanyl}urea

  • Molecular FormulaC27H32FN9O2
  • Average mass533.601 Da
  • Monoisotopic mass533.266296 Da
  • ChemSpider ID23323155

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[3,5-Di(1H-1,2,3-triazol-1-yl)phenyl]-3-{(2R,4R)-4-[(3S)-3-(4-fluorbenzyl)-1-piperidinyl]-4-hydroxy-2-butanyl}harnstoff [German] [ACD/IUPAC Name]
1-[3,5-Di(1H-1,2,3-triazol-1-yl)phenyl]-3-{(2R,4R)-4-[(3S)-3-(4-fluorobenzyl)-1-piperidinyl]-4-hydroxy-2-butanyl}urea [ACD/IUPAC Name]
1-[3,5-Di(1H-1,2,3-triazol-1-yl)phényl]-3-{(2R,4R)-4-[(3S)-3-(4-fluorobenzyl)-1-pipéridinyl]-4-hydroxy-2-butanyl}urée [French] [ACD/IUPAC Name]
1-[3,5-di(1H-1,2,3-triazol-1-yl)phenyl]-3-{(2R,4R)-4-[(3S)-3-(4-fluorobenzyl)piperidin-1-yl]-4-hydroxybutan-2-yl}urea
Urea, N-(3,5-di-1H-1,2,3-triazol-1-ylphenyl)-N'-[(1R,3R)-3-[(3S)-3-[(4-fluorophenyl)methyl]-1-piperidinyl]-3-hydroxy-1-methylpropyl]- [ACD/Index Name]
1-((2R,4R)-4-((S)-3-(4-fluorobenzyl)piperidin-1-yl)-4-hydroxybutan-2-yl)-3-(3,5-di(1H-1,2,3-triazol-1-yl)phenyl)urea
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL272067/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 145.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.13
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.96
Polar Surface Area: 126 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 381.2±7.0 cm3

Click to predict properties on the Chemicalize site


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