4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide

C28H28ClFN4O3 — CID 139760466

About 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide

4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide (PubChem CID 139760466) has the molecular formula C28H28ClFN4O3 and a molecular weight of 523.01 g/mol. Its IUPAC name is 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
• PubChem CID: 139760466
• Molecular Formula: C28H28ClFN4O3
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.18
• IUPAC Name: 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
• SMILES: CC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)nc2)cc1
• InChI: InChI=1S/C28H28ClFN4O3/c1-19(35)32-24-8-4-22(5-9-24)28(37)34(25-10-11-26(29)31-18-25)17-16-33-14-12-21(13-15-33)27(36)20-2-6-23(30)7-3-20/h2-11,18,21H,12-17H2,1H3,(H,32,35)
• InChIKey: KDEMUOWLTUDHKW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?

The IUPAC name of 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide (CID 139760466) is 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide is CC(=O)Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)nc2)cc1.

What is the InChIKey of 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?

The InChIKey is KDEMUOWLTUDHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O3/c1-19(35)32-24-8-4-22(5-9-24)28(37)34(25-10-11-26(29)31-18-25)17-16-33-14-12-21(13-15-33)27(36)20-2-6-23(30)7-3-20/h2-11,18,21H,12-17H2,1H3,(H,32,35).

What are the key properties of 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide?

4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide has a molecular weight of 523.01 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-(6-chloro-3-pyridinyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 139760466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).