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

C30H33FN4O4 — CID 4992550

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

5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4992550) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4992550
• Molecular Formula: C30H33FN4O4
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.25
• IUPAC Name: 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)NCC2CCCO2)CC1
• InChI: InChI=1S/C30H33FN4O4/c1-38-28-7-3-2-6-27(28)35-16-14-34(15-17-35)26-13-12-23(33-29(36)21-8-10-22(31)11-9-21)19-25(26)30(37)32-20-24-5-4-18-39-24/h2-3,6-13,19,24H,4-5,14-18,20H2,1H3,(H,32,37)(H,33,36)
• InChIKey: CMIOMFMXNVJAIB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.32
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-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 4992550) is 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)NCC2CCCO2)CC1.

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

The InChIKey is CMIOMFMXNVJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-38-28-7-3-2-6-27(28)35-16-14-34(15-17-35)26-13-12-23(33-29(36)21-8-10-22(31)11-9-21)19-25(26)30(37)32-20-24-5-4-18-39-24/h2-3,6-13,19,24H,4-5,14-18,20H2,1H3,(H,32,37)(H,33,36).

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

5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 532.62 g/mol, XLogP of 4.32, 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-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4992550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).