2-(4-fluorophenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-pyridin-2-yl-ethanenitrile hydrate

Systemtic Name: 2-(4-fluorophenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-pyridin-2-yl-ethanenitrile hydrate Openeye Name: 2-(4-fluorophenyl)-2-[1-(p-tolylsulfonyl)-4-piperidyl]-2-(2-pyridyl)acetonitrile hydrate CAS Name: 2-(4-fluorophenyl)-2-[1-(4-methylphenyl)sulfonyl-4-piperidinyl]-2-(2-pyridinyl)acetonitrile hydrate IUPAC Name: 2-(4-fluorophenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-pyridin-2-ylacetonitrile hydrate Traditional Name: 2-(4-fluorophenyl)-2-(2-pyridyl)-2-(1-tosyl-4-piperidyl)acetonitrile hydrate Formula: C25H26FN3O3S MolecularWeight: 467.555643

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(C#N)(C3=CC=C(C=C3)F)C4=CC=CC=N4.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(C#N)(C3=CC=C(C=C3)F)C4=CC=CC=N4.O

InChI

InChI=1S/C25H24FN3O2S.H2O/c1-19-5-11-23(12-6-19)32(30,31)29-16-13-21(14-17-29)25(18-27,24-4-2-3-15-28-24)20-7-9-22(26)10-8-20;/h2-12,15,21H,13-14,16-17H2,1H3;1H2