Tradipitant

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Properties Simple | Detailed

Formula C28H16ClF6N5O
IUPAC Name [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-pyridyl)-3-aza-1-azonia-2-azanidacyclopenta-3,5-dien-4-yl]-3-pyridyl]-(2-chlorophenyl)methanone
Molecular Mass 587.903 g·mol−1
Heat of Formation -797.2 ± 16.7 kJ·mol−1
Dipole Moment 4.76 ± 1.08 D
Volume 598.59 Å 3
Surface Area 426.73 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy 1.79 ± eV
Point Group Symmetry C1
Synonyms
  • [2-[1-[3,5-bis(trifluoromethyl)benzyl]-5-(4-pyridyl)triazol-4-yl]-3-pyridyl]-(2-chlorophenyl)methanone
  • [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-pyridyl)-4-triazolyl]-3-pyridyl]-(2-chlorophenyl)methanone
  • [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-pyridyl)triazol-4-yl]-3-pyridyl]-(2-chlorophenyl)methanone
  • [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yl-1,2,3-triazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
  • [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
InChIKey CAVRKWRKTNINFF-UHFFFAOYSA-N
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Elements C F H Cl O N