ChemSpider 2D Image | 2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[4-(4-{4-[5-oxo-1-(3-pentanyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}-1-piperazinyl)phenoxy]methyl}-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol | C37H42F2N8O3

2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[4-(4-{4-[5-oxo-1-(3-pentanyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}-1-piperazinyl)phenoxy]methyl}-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol

  • Molecular FormulaC37H42F2N8O3
  • Average mass684.778 Da
  • Monoisotopic mass684.334778 Da
  • ChemSpider ID157835

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

161532-65-6 [RN]
2,5-Anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[4-(4-{4-[5-oxo-1-(3-pentanyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}-1-piperazinyl)phenoxy]methyl}-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol [ACD/IUPAC Name]
2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[4-(4-{4-[5-oxo-1-(pentan-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}piperazin-1-yl)phenoxy]methyl}-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-(1-ethylpropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
2,5-Anhydro-1,3,4-tridésoxy-2-(2,4-difluorophényl)-4-{[4-(4-{4-[5-oxo-1-(3-pentanyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phényl}-1-pipérazinyl)phénoxy]méthyl}-1-(1H-1,2,4-triazol-1-yl)-D-thréo-pentitol [French] [ACD/IUPAC Name]
2,5-Anhydro-1,3,4-tridesoxy-2-(2,4-difluorphenyl)-4-{[4-(4-{4-[5-oxo-1-(3-pentanyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}-1-piperazinyl)phenoxy]methyl}-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol [German] [ACD/IUPAC Name]
D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-(1-ethylpropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1 -yl)- [ACD/Index Name]
D-threo-pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-(1-ethylpropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-
4-[4-(4-{4-[(3R,5R)-5-(2,4-Difluoro-phenyl)-5-[1,2,4]triazol-1-ylmethyl-tetrahydro-furan-3-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-(1-ethyl-propyl)-2,4-dihydro-[1,2,4]triazol-3-one
4-[4-[4-[4-[[(3R,5R)-5-(2,4-Difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS032156 [DBID]
AIDS-032156 [DBID]
SCH 51048 [DBID]
SCH-51048 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 818.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 448.5±37.1 °C
Index of Refraction: 1.650
Molar Refractivity: 187.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 137.65
ACD/KOC (pH 5.5): 535.06
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1868.78
ACD/KOC (pH 7.4): 7264.37
Polar Surface Area: 92 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 514.8±7.0 cm3

Click to predict properties on the Chemicalize site


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