1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid

C28H31F3N4O2S — CID 166716803

About 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid

1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 166716803) has the molecular formula C28H31F3N4O2S and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
• PubChem CID: 166716803
• Molecular Formula: C28H31F3N4O2S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.21
• IUPAC Name: 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid
• SMILES: CCCC1(C(=O)O)CCCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4CC)n3)n2)C1
• InChI: InChI=1S/C28H31F3N4O2S/c1-3-15-27(26(36)37)16-8-17-35(18-27)23-11-7-12-24(33-23)38-34-22-14-13-21(28(29,30)31)25(32-22)20-10-6-5-9-19(20)4-2/h5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,32,34)(H,36,37)
• InChIKey: UHYCNHUYVVRQGE-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	7.32
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-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?

The IUPAC name of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid (CID 166716803) is 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid.

What is the SMILES notation for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?

The canonical SMILES for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(c2cccc(SNc3ccc(C(F)(F)F)c(-c4ccccc4CC)n3)n2)C1.

What is the InChIKey of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?

The InChIKey is UHYCNHUYVVRQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2S/c1-3-15-27(26(36)37)16-8-17-35(18-27)23-11-7-12-24(33-23)38-34-22-14-13-21(28(29,30)31)25(32-22)20-10-6-5-9-19(20)4-2/h5-7,9-14H,3-4,8,15-18H2,1-2H3,(H,32,34)(H,36,37).

What are the key properties of 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid?

1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 544.64 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-(2-ethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 166716803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).