5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide

C29H33FN4O3 — CID 42752794

About 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide

5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 42752794) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 42752794
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccc(F)cc3)cc2C(=O)NC(C)C)CC1
• InChI: InChI=1S/C29H33FN4O3/c1-20(2)31-29(36)24-19-23(32-28(35)18-21-8-10-22(30)11-9-21)12-13-25(24)33-14-16-34(17-15-33)26-6-4-5-7-27(26)37-3/h4-13,19-20H,14-18H2,1-3H3,(H,31,36)(H,32,35)
• InChIKey: FHWBSFFXOXAUQF-UHFFFAOYSA-N
• XLogP: 4.48
• 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	4.48
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-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide (CID 42752794) is 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccc(F)cc3)cc2C(=O)NC(C)C)CC1.

What is the InChIKey of 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

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

What are the key properties of 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42752794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).