[2-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]-2-keto-ethyl] ester Formula: C21H20ClF3N4O5 MolecularWeight: 500.85551

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=N3)C(F)(F)F)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=N3)C(F)(F)F)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H20ClF3N4O5/c22-15-10-14(21(23,24)25)11-26-19(15)27-18(30)12-34-20(31)13-5-6-16(17(9-13)29(32)33)28-7-3-1-2-4-8-28/h5-6,9-11H,1-4,7-8,12H2,(H,26,27,30)