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

Systemtic Name: ethyl 4-[(3S)-1-[3-(trifluoromethyl)phenyl]carbonylpiperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[3-(trifluoromethyl)benzoyl]-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-[oxo-[3-(trifluoromethyl)phenyl]methyl]-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-[3-(trifluoromethyl)benzoyl]-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H27F3N3O3+ MolecularWeight: 414.44189

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCCN(C2)C(=O)C3=CC(=CC=C3)C(F)(F)F

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCCN(C2)C(=O)C3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C20H26F3N3O3/c1-2-29-19(28)25-11-9-24(10-12-25)17-7-4-8-26(14-17)18(27)15-5-3-6-16(13-15)20(21,22)23/h3,5-6,13,17H,2,4,7-12,14H2,1H3/p+1/t17-/m0/s1