(3R,4R)-4-[3-(6-Methoxy-4-Quinolinyl)-3-Oxopropyl]-1-[3-(2,3,5-Trifluorophenyl)-2-Propyn-1-Yl]-3-Piperidinecarboxylic Acid

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Properties Simple | Detailed

Formula C28H25F3N2O4
IUPAC Name (1r,3r,4r)-4-[3-(6-methoxy-4-quinolyl)-3-oxo-propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
Molecular Mass 510.504 g·mol−1
Heat of Formation -749.4 ± 16.7 kJ·mol−1
Dipole Moment 3.80 ± 1.08 D
Volume 588.03 Å 3
Surface Area 494.12 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -1.08 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4r)-4-[3-(6-methoxy-4-quinolyl)-3-oxo-propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
  • (3r,4r)-4-[3-(6-methoxy-4-quinolyl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]-3-piperidinecarboxylic acid
  • (3r,4r)-4-[3-(6-methoxyquinolin-4-yl)-3-oxo-propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
  • (3r,4r)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
  • (3r,4r)-4-[3-keto-3-(6-methoxy-4-quinolyl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]nipecotic acid
InChIKey VWNMWKSURFWKAL-HXOBKFHXSA-N
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