N-(3-ethynylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

Systemtic Name: N-(3-ethynylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide Openeye Name: N-(3-ethynylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide CAS Name: N-(3-ethynylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]-4-piperidinecarboxamide IUPAC Name: N-(3-ethynylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide Traditional Name: N-(3-ethynylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]isonipecotamide Formula: C21H18F3N3O3 MolecularWeight: 417.38113

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC=C1)NC(=O)C2CCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C#CC1=CC(=CC=C1)NC(=O)C2CCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C21H18F3N3O3/c1-2-14-4-3-5-17(12-14)25-20(28)15-8-10-26(11-9-15)18-7-6-16(21(22,23)24)13-19(18)27(29)30/h1,3-7,12-13,15H,8-11H2,(H,25,28)