2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide

C26H36ClFN4O — CID 71496049

About 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide

2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide (PubChem CID 71496049) has the molecular formula C26H36ClFN4O and a molecular weight of 475.05 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide
• PubChem CID: 71496049
• Molecular Formula: C26H36ClFN4O
• Molecular Weight: 475.05 g/mol
• Exact Mass: 474.26
• IUPAC Name: 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide
• SMILES: CCCCC(CC)CNC(=O)c1cc(F)c(Cl)nc1NC1CCCN(Cc2ccccc2)C1
• InChI: InChI=1S/C26H36ClFN4O/c1-3-5-10-19(4-2)16-29-26(33)22-15-23(28)24(27)31-25(22)30-21-13-9-14-32(18-21)17-20-11-7-6-8-12-20/h6-8,11-12,15,19,21H,3-5,9-10,13-14,16-18H2,1-2H3,(H,29,33)(H,30,31)
• InChIKey: XOWPCYYLVGPQNA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.05
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide?

The IUPAC name of 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide (CID 71496049) is 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide.

What is the SMILES notation for 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide?

The canonical SMILES for 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide is CCCCC(CC)CNC(=O)c1cc(F)c(Cl)nc1NC1CCCN(Cc2ccccc2)C1.

What is the InChIKey of 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide?

The InChIKey is XOWPCYYLVGPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN4O/c1-3-5-10-19(4-2)16-29-26(33)22-15-23(28)24(27)31-25(22)30-21-13-9-14-32(18-21)17-20-11-7-6-8-12-20/h6-8,11-12,15,19,21H,3-5,9-10,13-14,16-18H2,1-2H3,(H,29,33)(H,30,31).

What are the key properties of 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide?

2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide has a molecular weight of 475.05 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpiperidin-3-yl)amino]-6-chloro-N-(2-ethylhexyl)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 71496049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).