1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid

C22H28F3N3O3S — CID 58791317

About 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid

1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 58791317) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 58791317
• Molecular Formula: C22H28F3N3O3S
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.18
• IUPAC Name: 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
• SMILES: CCCCCOc1ccc(Nc2nc(CN3CCC(C(=O)O)CC3)cs2)cc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3S/c1-2-3-4-11-31-19-6-5-16(12-18(19)22(23,24)25)26-21-27-17(14-32-21)13-28-9-7-15(8-10-28)20(29)30/h5-6,12,14-15H,2-4,7-11,13H2,1H3,(H,26,27)(H,29,30)
• InChIKey: JZCAQYNXPYPKDZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid (CID 58791317) is 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid is CCCCCOc1ccc(Nc2nc(CN3CCC(C(=O)O)CC3)cs2)cc1C(F)(F)F.

What is the InChIKey of 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is JZCAQYNXPYPKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c1-2-3-4-11-31-19-6-5-16(12-18(19)22(23,24)25)26-21-27-17(14-32-21)13-28-9-7-15(8-10-28)20(29)30/h5-6,12,14-15H,2-4,7-11,13H2,1H3,(H,26,27)(H,29,30).

What are the key properties of 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?

1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 471.55 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58791317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).