ethyl 3-[3-[(E)-(4-ethanoylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: ethyl 3-[3-[(E)-(4-ethanoylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: ethyl 3-[3-[(E)-(4-acetylsulfanyl-3-piperidylidene)methyl]pyrazol-1-yl]propanoate; 2,2,2-trifluoroacetic acid CAS Name: 3-[3-[(E)-[4-(acetylthio)-3-piperidinylidene]methyl]-1-pyrazolyl]propanoic acid ethyl ester; 2,2,2-trifluoroacetic acid IUPAC Name: ethyl 3-[3-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate; 2,2,2-trifluoroacetic acid Traditional Name: 3-[3-[(E)-[4-(acetylthio)-3-piperidylidene]methyl]pyrazol-1-yl]propionic acid ethyl ester; 2,2,2-trifluoroacetic acid Formula: C18H24F3N3O5S MolecularWeight: 451.46047

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN1C=CC(=N1)C=C2CNCCC2SC(=O)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCOC(=O)CCN1C=CC(=N1)/C=C/2\CNCCC2SC(=O)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C16H23N3O3S.C2HF3O2/c1-3-22-16(21)6-9-19-8-5-14(18-19)10-13-11-17-7-4-15(13)23-12(2)20;3-2(4,5)1(6)7/h5,8,10,15,17H,3-4,6-7,9,11H2,1-2H3;(H,6,7)/b13-10+;