3-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylpropanoic acid

Systemtic Name: 3-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylpropanoic acid Openeye Name: 3-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridyl]sulfanyl]propanoic acid CAS Name: 3-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]thio]propanoic acid IUPAC Name: 3-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylpropanoic acid Traditional Name: 3-[[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)-2-pyridyl]thio]propionic acid Formula: C20H21F3N2O2S MolecularWeight: 410.45315

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C(=C4)C(F)(F)F)C#N)SCCC(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C(=C4)C(F)(F)F)C#N)SCCC(=O)O

InChI

InChI=1S/C20H21F3N2O2S/c21-20(22,23)15-6-16(25-18(14(15)10-24)28-2-1-17(26)27)19-7-11-3-12(8-19)5-13(4-11)9-19/h6,11-13H,1-5,7-9H2,(H,26,27)