ethyl 1-[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate CAS Name: 1-[5-nitro-6-[[4-(trifluoromethylthio)phenyl]methylamino]-4-pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylate Traditional Name: 1-[5-nitro-6-[[4-(trifluoromethylthio)benzyl]amino]pyrimidin-4-yl]isonipecotic acid ethyl ester Formula: C20H22F3N5O4S MolecularWeight: 485.47999

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NCC3=CC=C(C=C3)SC(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)NCC3=CC=C(C=C3)SC(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H22F3N5O4S/c1-2-32-19(29)14-7-9-27(10-8-14)18-16(28(30)31)17(25-12-26-18)24-11-13-3-5-15(6-4-13)33-20(21,22)23/h3-6,12,14H,2,7-11H2,1H3,(H,24,25,26)