4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide

C33H36F3N5O3 — CID 71224768

About 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide

4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 71224768) has the molecular formula C33H36F3N5O3 and a molecular weight of 607.68 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide
• PubChem CID: 71224768
• Molecular Formula: C33H36F3N5O3
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.28
• IUPAC Name: 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C33H36F3N5O3/c1-23-6-2-3-7-28(23)39-18-20-40(21-19-39)29-14-11-25(31(43)37-15-5-17-41-16-4-8-30(41)42)22-27(29)38-32(44)24-9-12-26(13-10-24)33(34,35)36/h2-3,6-7,9-14,22H,4-5,8,15-21H2,1H3,(H,37,43)(H,38,44)
• InChIKey: AANAUBFFAFQTJZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

The IUPAC name of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide (CID 71224768) is 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide.

What is the SMILES notation for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

The canonical SMILES for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

The InChIKey is AANAUBFFAFQTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O3/c1-23-6-2-3-7-28(23)39-18-20-40(21-19-39)29-14-11-25(31(43)37-15-5-17-41-16-4-8-30(41)42)22-27(29)38-32(44)24-9-12-26(13-10-24)33(34,35)36/h2-3,6-7,9-14,22H,4-5,8,15-21H2,1H3,(H,37,43)(H,38,44).

What are the key properties of 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 607.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71224768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).