1-{(2R,3S)-4-[(3S)-3-(4-Fluorobenzyl)-1-Piperidinyl]-3-Hydroxy-2-Butanyl}-3-[3-(1-Methyl-1H-Tetrazol-5-Yl)Phenyl]Urea

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Properties Simple | Detailed

Formula C22H20FN7O2
IUPAC Name (2,3-dimethylenecyclopropylidene)-[2-[[[(2e)-2-[(4-fluorophenyl)methylene]pent-3-ynyl]amino]methyl]oxetan-3-ylidene]ammoniocarbonyl-ammonium; molecular nitrogen
Molecular Mass 433.438 g·mol−1
Heat of Formation -152.0 ± 16.7 kJ·mol−1
Dipole Moment 7.83 ± 1.08 D
Volume 584.38 Å 3
Surface Area 505.38 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 2.37 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(1r,2s)-3-[(3s)-3-(4-fluorobenzyl)-1-piperidyl]-2-hydroxy-1-methyl-propyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
  • 1-[(1r,2s)-3-[(3s)-3-[(4-fluorophenyl)methyl]-1-piperidinyl]-2-hydroxy-1-methylpropyl]-3-[3-(1-methyl-5-tetrazolyl)phenyl]urea
  • 1-[(1r,2s)-3-[(3s)-3-[(4-fluorophenyl)methyl]-1-piperidyl]-2-hydroxy-1-methyl-propyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
  • 1-[(2r,3s)-4-[(3s)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxy-butan-2-yl]-3-[3-(1-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
  • 1-[(2r,3s)-4-[(3s)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
InChIKey JTVSGNGYUGCQJP-FHJLPGHOSA-N
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