4-({(2S,4S)-1-[(3-Chloro-4-{[(2-Methylphenyl)Carbamoyl]Amino}Phenyl)Acetyl]-4-Fluoro-2-Pyrrolidinyl}Methoxy)Benzoic Acid

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Formula C28H27ClFN3O5
IUPAC Name 4-[[(2s,4s)-1-[2-[3-chloro-4-(methylcarbamoylamino)phenyl]acetyl]-4-fluoro-pyrrolidin-2-yl]methoxy]benzoate
Molecular Mass 539.982 g·mol−1
Heat of Formation -875.3 ± 16.7 kJ·mol−1
Dipole Moment 3.12 ± 1.08 D
Volume 605.21 Å 3
Surface Area 524.94 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy 2.58 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(2s,4s)-1-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoro-pyrrolidin-2-yl]methoxy]benzoic acid
  • 4-[[(2s,4s)-1-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
  • 4-[[(2s,4s)-1-[2-[3-chloro-4-[(2-methylphenyl)carbamoylamino]phenyl]ethanoyl]-4-fluoro-pyrrolidin-2-yl]methoxy]benzoic acid
  • 4-[[(2s,4s)-1-[2-[3-chloro-4-[[[(2-methylphenyl)amino]-oxomethyl]amino]phenyl]-1-oxoethyl]-4-fluoro-2-pyrrolidinyl]methoxy]benzoic acid
InChIKey WIBDJDYXWICGSX-SFTDATJTSA-N
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Elements C F H Cl O N