(2E)-3-{4-[(2R)-2-Cyclopropyl-2-Fluoroethoxy]-2,5-Difluorophenyl}-2-Methyl-N-[(3As,4R,5R,6S,7R,7Ar)-4,6,7-Trihydroxyhexahydro-1,3-Benzodioxol-5-Yl]Acrylamide

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Formula C22H26F3NO7
IUPAC Name (e)-n-[(3as,4r,5r,6s,7r,7ar)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2r)-2-cyclopropyl-2-fluoro-ethoxy]-2,5-difluoro-phenyl]-2-methyl-prop-2-enamide
Molecular Mass 473.440 g·mol−1
Heat of Formation -1599.5 ± 16.7 kJ·mol−1
Dipole Moment 1.94 ± 1.08 D
Volume 531.49 Å 3
Surface Area 444.19 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-n-[(3as,4r,5r,6s,7r,7ar)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2r)-2-cyclopropyl-2-fluoro-ethoxy]-2,5-difluoro-phenyl]-2-methyl-acrylamide
  • (e)-n-[(3as,4r,5r,6s,7r,7ar)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2r)-2-cyclopropyl-2-fluoro-ethoxy]-2,5-difluoro-phenyl]-2-methyl-prop-2-enamide
  • (e)-n-[(3as,4r,5r,6s,7r,7ar)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2r)-2-cyclopropyl-2-fluoroethoxy]-2,5-difluorophenyl]-2-methylprop-2-enamide
InChIKey SIOAQNNLFVHYDC-KRJSXWOFSA-N
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