[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate CAS Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-piperidinecarboxylic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]isonipecotic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C18H18F3N3O5 MolecularWeight: 413.34783

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Descriptors Computed from Structure

Canonical SMILES:

C#CCNC(=O)COC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C#CCNC(=O)COC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C18H18F3N3O5/c1-2-7-22-16(25)11-29-17(26)12-5-8-23(9-6-12)14-4-3-13(18(19,20)21)10-15(14)24(27)28/h1,3-4,10,12H,5-9,11H2,(H,22,25)