ChemSpider 2D Image | Saperconazole | C35H38F2N8O4

Saperconazole

  • Molecular FormulaC35H38F2N8O4
  • Average mass672.724 Da
  • Monoisotopic mass672.298401 Da
  • ChemSpider ID54510

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-(butan-2-yl)-4-{4-[4-(4-{[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
2-sec-Butyl-4-{4-[4-(4-{[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-sec-Butyl-4-{4-[4-(4-{[(2S,4R)-2-(2,4-difluorophényl)-2-(1H-1,2,4-triazol-1-ylméthyl)-1,3-dioxolan-4-yl]méthoxy}phényl)-1-pipérazinyl]phényl}-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
2-sec-Butyl-4-{4-[4-(4-{[(2S,4R)-2-(2,4-difluorphenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)- [ACD/Index Name]
R2I5PI29CA
Saperconazole [INN]
UNII:R2I5PI29CA
(±)-1-sec-Butyl-4-(p-(4-(p-(((2R*,4S*)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)phenyl)-δ(sup 2)-1,2,4-triazolin-5-one
(±)-1-sec-Butyl-4-[p-[4-[p-[[2R*,4S*)-2-2(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl-1-piperazinyl]phenyl]-δE2-1,2,4-triazolin-5-one
More...

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

6236 [DBID]
AIDS008523 [DBID]
AIDS-008523 [DBID]
R-66905 [DBID]
RWJ-27758 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 812.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.1±3.0 kJ/mol
Flash Point: 445.2±37.1 °C
Index of Refraction: 1.657
Molar Refractivity: 179.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 44.34
ACD/KOC (pH 5.5): 252.03
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 508.25
ACD/KOC (pH 7.4): 2889.12
Polar Surface Area: 101 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 489.2±7.0 cm3

Click to predict properties on the Chemicalize site


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