ChemSpider 2D Image | (3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide | C28H38F4N2O5S

(3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide

  • Molecular FormulaC28H38F4N2O5S
  • Average mass590.670 Da
  • Monoisotopic mass590.243774 Da
  • ChemSpider ID28509495

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4S,5R) 1,1-Dioxyde de 3-(4-amino-3-{[(2R)-3-éthoxy-1,1,1-trifluoro-2-propanyl]oxy}-5-fluorobenzyl)-5-{[3-(2-méthyl-2-propanyl)benzyl]amino}tétrahydro-2H-thiopyrane-4-ol [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-{[(2R)-3-ethoxy-1,1,1-trifluor-2-propanyl]oxy}-5-fluorbenzyl)-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol-1,1-dioxid [German] [ACD/IUPAC Name]
(3S,4S,5R)-3-(4-Amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoro-2-propanyl]oxy}-5-fluorobenzyl)-5-{[3-(2-methyl-2-propanyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide [ACD/IUPAC Name]
(3s,4s,5r)-3-(4-Amino-3-{[(2r)-3-Ethoxy-1,1,1-Trifluoropropan-2-Yl]oxy}-5-Fluorobenzyl)-5-[(3-Tert-Butylbenzyl)amino]tetrahydro-2h-Thiopyran-4-Ol 1,1-Dioxide
2H-Thiopyran-4-ol, 3-[[4-amino-3-[(1R)-1-(ethoxymethyl)-2,2,2-trifluoroethoxy]-5-fluorophenyl]methyl]-5-[[[3-(1,1-dimethylethyl)phenyl]methyl]amino]tetrahydro-, 1,1-dioxide, (3S,4S,5R)- [ACD/Index Name]
BXD

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 357.9±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 145.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 138.90
ACD/KOC (pH 5.5): 621.32
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1227.76
ACD/KOC (pH 7.4): 5492.02
Polar Surface Area: 119 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 452.0±5.0 cm3

Click to predict properties on the Chemicalize site


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