ethyl 6-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

Systemtic Name: ethyl 6-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate Openeye Name: ethyl 6-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate CAS Name: 6-[4-[(1,3-benzodioxol-5-ylamino)-oxomethyl]-1-piperazinyl]-5-cyano-2-(trifluoromethyl)-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate Traditional Name: 6-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperazino]-5-cyano-2-(trifluoromethyl)nicotinic acid ethyl ester Formula: C22H20F3N5O5 MolecularWeight: 491.41991

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)NC3=CC4=C(C=C3)OCO4)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C(=O)NC3=CC4=C(C=C3)OCO4)C(F)(F)F

InChI

InChI=1S/C22H20F3N5O5/c1-2-33-20(31)15-9-13(11-26)19(28-18(15)22(23,24)25)29-5-7-30(8-6-29)21(32)27-14-3-4-16-17(10-14)35-12-34-16/h3-4,9-10H,2,5-8,12H2,1H3,(H,27,32)