6-(1-adamantyl)-2-[(4-methoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Systemtic Name: 6-(1-adamantyl)-2-[(4-methoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 6-(1-adamantyl)-2-[(4-methoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 6-(1-adamantyl)-2-[(4-methoxyphenyl)methylthio]-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 6-(1-adamantyl)-2-[(4-methoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 6-(1-adamantyl)-2-(p-anisylthio)-4-(trifluoromethyl)nicotinonitrile Formula: C25H25F3N2OS MolecularWeight: 458.53901

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CSC2=C(C(=CC(=N2)C34CC5CC(C3)CC(C5)C4)C(F)(F)F)C#N

Isomeric SMILES

COC1=CC=C(C=C1)CSC2=C(C(=CC(=N2)C34CC5CC(C3)CC(C5)C4)C(F)(F)F)C#N

InChI

InChI=1S/C25H25F3N2OS/c1-31-19-4-2-15(3-5-19)14-32-23-20(13-29)21(25(26,27)28)9-22(30-23)24-10-16-6-17(11-24)8-18(7-16)12-24/h2-5,9,16-18H,6-8,10-12,14H2,1H3