4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid

C26H33F5N2O2S — CID 142135988

About 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid

4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid (PubChem CID 142135988) has the molecular formula C26H33F5N2O2S and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 142135988
• Molecular Formula: C26H33F5N2O2S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid
• SMILES: CCC1(C)CCCN(c2cc(-c3ccc(SC(C)C)c(C(C)(F)F)c3)ccn2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32F2N2S.C2HF3O2/c1-6-23(4)11-7-13-28(16-23)22-15-19(10-12-27-22)18-8-9-21(29-17(2)3)20(14-18)24(5,25)26;3-2(4,5)1(6)7/h8-10,12,14-15,17H,6-7,11,13,16H2,1-5H3;(H,6,7)
• InChIKey: UEHLEDSHHLWJON-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid (CID 142135988) is 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid is CCC1(C)CCCN(c2cc(-c3ccc(SC(C)C)c(C(C)(F)F)c3)ccn2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is UEHLEDSHHLWJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N2S.C2HF3O2/c1-6-23(4)11-7-13-28(16-23)22-15-19(10-12-27-22)18-8-9-21(29-17(2)3)20(14-18)24(5,25)26;3-2(4,5)1(6)7/h8-10,12,14-15,17H,6-7,11,13,16H2,1-5H3;(H,6,7).

What are the key properties of 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid?

4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 532.62 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1,1-difluoroethyl)-4-propan-2-ylsulfanylphenyl]-2-(3-ethyl-3-methylpiperidin-1-yl)pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142135988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).