1,3-dimethyl-8-piperidin-1-yl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-piperidin-1-yl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(1-piperidyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-(1-piperidinyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-piperidin-1-yl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-8-piperidino-7-[3-(trifluoromethyl)benzyl]xanthine Formula: C20H22F3N5O2 MolecularWeight: 421.41619

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=CC(=CC=C4)C(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=CC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C20H22F3N5O2/c1-25-16-15(17(29)26(2)19(25)30)28(18(24-16)27-9-4-3-5-10-27)12-13-7-6-8-14(11-13)20(21,22)23/h6-8,11H,3-5,9-10,12H2,1-2H3