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

C31H30FN5O3 — CID 42762459

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

5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42762459) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42762459
• Molecular Formula: C31H30FN5O3
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.23
• IUPAC Name: 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)NCc2cccnc2)CC1
• InChI: InChI=1S/C31H30FN5O3/c1-40-29-7-3-2-6-28(29)37-17-15-36(16-18-37)27-13-12-25(35-30(38)23-8-10-24(32)11-9-23)19-26(27)31(39)34-21-22-5-4-14-33-20-22/h2-14,19-20H,15-18,21H2,1H3,(H,34,39)(H,35,38)
• InChIKey: VWBGKLIXYFUPRI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 42762459) is 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)NCc2cccnc2)CC1.

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

The InChIKey is VWBGKLIXYFUPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-40-29-7-3-2-6-28(29)37-17-15-36(16-18-37)27-13-12-25(35-30(38)23-8-10-24(32)11-9-23)19-26(27)31(39)34-21-22-5-4-14-33-20-22/h2-14,19-20H,15-18,21H2,1H3,(H,34,39)(H,35,38).

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

5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 539.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42762459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).