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

C25H24ClF3N4O2S — CID 134345726

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

1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 134345726) has the molecular formula C25H24ClF3N4O2S and a molecular weight of 537.01 g/mol. Its IUPAC name is 1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 134345726
• Molecular Formula: C25H24ClF3N4O2S
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.13
• IUPAC Name: 1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
• SMILES: Cc1ccc(Cl)cc1-c1nc(NSc2cccc(N3CCC(C)(C(=O)O)CC3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C25H24ClF3N4O2S/c1-15-6-7-16(26)14-17(15)22-18(25(27,28)29)8-9-19(30-22)32-36-21-5-3-4-20(31-21)33-12-10-24(2,11-13-33)23(34)35/h3-9,14H,10-13H2,1-2H3,(H,30,32)(H,34,35)
• InChIKey: HPFWXMZSMDLEKT-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	6.93
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-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (CID 134345726) is 1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is Cc1ccc(Cl)cc1-c1nc(NSc2cccc(N3CCC(C)(C(=O)O)CC3)n2)ccc1C(F)(F)F.

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

The InChIKey is HPFWXMZSMDLEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2S/c1-15-6-7-16(26)14-17(15)22-18(25(27,28)29)8-9-19(30-22)32-36-21-5-3-4-20(31-21)33-12-10-24(2,11-13-33)23(34)35/h3-9,14H,10-13H2,1-2H3,(H,30,32)(H,34,35).

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

1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 537.01 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 134345726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).