(6-nitro-1,3-benzodioxol-5-yl)methyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate

Systemtic Name: (6-nitro-1,3-benzodioxol-5-yl)methyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate Openeye Name: (6-nitro-1,3-benzodioxol-5-yl)methyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridyl]piperazine-1-carboxylate CAS Name: 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxylic acid (6-nitro-1,3-benzodioxol-5-yl)methyl ester IUPAC Name: (6-nitro-1,3-benzodioxol-5-yl)methyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate Traditional Name: 4-[5-carbethoxy-3-cyano-6-(trifluoromethyl)-2-pyridyl]piperazine-1-carboxylic acid (6-nitro-1,3-benzodioxol-5-yl)methyl ester Formula: C23H20F3N5O8 MolecularWeight: 551.42881

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)OCC3=CC4=C(C=C3[N+](=O)[O-])OCO4)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)OCC3=CC4=C(C=C3[N+](=O)[O-])OCO4)C(F)(F)F

InChI

InChI=1S/C23H20F3N5O8/c1-2-36-21(32)15-7-13(10-27)20(28-19(15)23(24,25)26)29-3-5-30(6-4-29)22(33)37-11-14-8-17-18(39-12-38-17)9-16(14)31(34)35/h7-9H,2-6,11-12H2,1H3