6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide

C28H30ClFN4O2 — CID 68740615

About 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide

6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide (PubChem CID 68740615) has the molecular formula C28H30ClFN4O2 and a molecular weight of 509.03 g/mol. Its IUPAC name is 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
• PubChem CID: 68740615
• Molecular Formula: C28H30ClFN4O2
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.20
• IUPAC Name: 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide
• SMILES: O=C(NCCCCc1ccccc1)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1
• InChI: InChI=1S/C28H30ClFN4O2/c29-24-10-6-11-25(30)23(24)19-27(35)34-17-15-33(16-18-34)26-13-12-22(20-32-26)28(36)31-14-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-13,20H,4-5,9,14-19H2,(H,31,36)
• InChIKey: AONSDTIWMVFXHE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?

The IUPAC name of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide (CID 68740615) is 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide is O=C(NCCCCc1ccccc1)c1ccc(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc1.

What is the InChIKey of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?

The InChIKey is AONSDTIWMVFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O2/c29-24-10-6-11-25(30)23(24)19-27(35)34-17-15-33(16-18-34)26-13-12-22(20-32-26)28(36)31-14-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,10-13,20H,4-5,9,14-19H2,(H,31,36).

What are the key properties of 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide?

6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 509.03 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(4-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 68740615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).