1-[4-[(phenylmethyl)amino]-5-(trifluoromethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-[(phenylmethyl)amino]-5-(trifluoromethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(benzylamino)-5-(trifluoromethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-[(phenylmethyl)amino]-5-(trifluoromethylsulfonylamino)-2-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(benzylamino)-5-(trifluoromethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-(benzylamino)-5-(triflylamino)pyrimidin-2-yl]isonipecotic acid Formula: C18H20F3N5O4S MolecularWeight: 459.44271

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C2=NC=C(C(=N2)NCC3=CC=CC=C3)NS(=O)(=O)C(F)(F)F

Isomeric SMILES

C1CN(CCC1C(=O)O)C2=NC=C(C(=N2)NCC3=CC=CC=C3)NS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C18H20F3N5O4S/c19-18(20,21)31(29,30)25-14-11-23-17(26-8-6-13(7-9-26)16(27)28)24-15(14)22-10-12-4-2-1-3-5-12/h1-5,11,13,25H,6-10H2,(H,27,28)(H,22,23,24)