3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide

C25H18Cl2FN3O3 — CID 1407640

About 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide

3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide (PubChem CID 1407640) has the molecular formula C25H18Cl2FN3O3 and a molecular weight of 498.34 g/mol. Its IUPAC name is 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
• PubChem CID: 1407640
• Molecular Formula: C25H18Cl2FN3O3
• Molecular Weight: 498.34 g/mol
• Exact Mass: 497.07
• IUPAC Name: 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C25H18Cl2FN3O3/c1-14-7-8-16(23(32)29-17-9-10-19(28)18(26)12-17)11-20(14)30-22-21(27)24(33)31(25(22)34)13-15-5-3-2-4-6-15/h2-12,30H,13H2,1H3,(H,29,32)
• InChIKey: YAFGTOYKTKAUGO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.34
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide?

The IUPAC name of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide (CID 1407640) is 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide.

What is the SMILES notation for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide?

The canonical SMILES for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O.

What is the InChIKey of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide?

The InChIKey is YAFGTOYKTKAUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN3O3/c1-14-7-8-16(23(32)29-17-9-10-19(28)18(26)12-17)11-20(14)30-22-21(27)24(33)31(25(22)34)13-15-5-3-2-4-6-15/h2-12,30H,13H2,1H3,(H,29,32).

What are the key properties of 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide?

3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide has a molecular weight of 498.34 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide is sourced from PubChem (CID 1407640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).