5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide

C29H33FN4O3 — CID 1064415

About 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide

5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide (PubChem CID 1064415) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
• PubChem CID: 1064415
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)NCC(C)C)CC1
• InChI: InChI=1S/C29H33FN4O3/c1-20(2)19-31-29(36)24-18-23(32-28(35)21-7-6-8-22(30)17-21)11-12-25(24)33-13-15-34(16-14-33)26-9-4-5-10-27(26)37-3/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,36)(H,32,35)
• InChIKey: DNOZUTIPNXUEOX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide (CID 1064415) is 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)NCC(C)C)CC1.

What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide?

The InChIKey is DNOZUTIPNXUEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-20(2)19-31-29(36)24-18-23(32-28(35)21-7-6-8-22(30)17-21)11-12-25(24)33-13-15-34(16-14-33)26-9-4-5-10-27(26)37-3/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,36)(H,32,35).

What are the key properties of 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide?

5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 504.61 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 1064415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).