ethyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]carbonylpiperidin-1-ium-1-yl]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-3-[4-(trifluoromethyl)phenyl]carbonylpiperidin-1-ium-1-yl]piperidine-1-carboxylate Openeye Name: ethyl 4-[(3S)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate CAS Name: 4-[(3S)-3-[oxo-[4-(trifluoromethyl)phenyl]methyl]-1-piperidin-1-iumyl]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate Traditional Name: 4-[(3S)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-ium-1-yl]piperidine-1-carboxylic acid ethyl ester Formula: C21H28F3N2O3+ MolecularWeight: 413.45383

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)[NH+]2CCCC(C2)C(=O)C3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

CCOC(=O)N1CCC(CC1)[NH+]2CCC[C@@H](C2)C(=O)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H27F3N2O3/c1-2-29-20(28)25-12-9-18(10-13-25)26-11-3-4-16(14-26)19(27)15-5-7-17(8-6-15)21(22,23)24/h5-8,16,18H,2-4,9-14H2,1H3/p+1/t16-/m0/s1