1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid

C28H29F3N4O2S — CID 166716903

About 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid

1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 166716903) has the molecular formula C28H29F3N4O2S and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 166716903
• Molecular Formula: C28H29F3N4O2S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.20
• IUPAC Name: 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CC1(C(=O)O)CCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CCC4)n3)n2)CC1
• InChI: InChI=1S/C28H29F3N4O2S/c1-27(26(36)37)14-16-35(17-15-27)23-10-5-11-24(33-23)38-34-22-13-12-21(28(29,30)31)25(32-22)20-9-3-2-8-19(20)18-6-4-7-18/h2-3,5,8-13,18H,4,6-7,14-17H2,1H3,(H,32,34)(H,36,37)
• InChIKey: CJOWGOMMIXCWSI-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (CID 166716903) is 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4C4CCC4)n3)n2)CC1.

What is the InChIKey of 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is CJOWGOMMIXCWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2S/c1-27(26(36)37)14-16-35(17-15-27)23-10-5-11-24(33-23)38-34-22-13-12-21(28(29,30)31)25(32-22)20-9-3-2-8-19(20)18-6-4-7-18/h2-3,5,8-13,18H,4,6-7,14-17H2,1H3,(H,32,34)(H,36,37).

What are the key properties of 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?

1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 542.63 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 166716903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).