2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide

C27H21ClF3N3O4 — CID 1408341

About 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 1408341) has the molecular formula C27H21ClF3N3O4 and a molecular weight of 543.93 g/mol. Its IUPAC name is 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide
• PubChem CID: 1408341
• Molecular Formula: C27H21ClF3N3O4
• Molecular Weight: 543.93 g/mol
• Exact Mass: 543.12
• IUPAC Name: 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide
• SMILES: COc1ccc(C)cc1NC(=O)Cc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
• InChI: InChI=1S/C27H21ClF3N3O4/c1-15-6-11-21(38-2)20(12-15)33-22(35)13-16-7-9-18(10-8-16)32-24-23(28)25(36)34(26(24)37)19-5-3-4-17(14-19)27(29,30)31/h3-12,14,32H,13H2,1-2H3,(H,33,35)
• InChIKey: YPBVABMCBJCNRK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 1408341) is 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)Cc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1.

What is the InChIKey of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide?

The InChIKey is YPBVABMCBJCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O4/c1-15-6-11-21(38-2)20(12-15)33-22(35)13-16-7-9-18(10-8-16)32-24-23(28)25(36)34(26(24)37)19-5-3-4-17(14-19)27(29,30)31/h3-12,14,32H,13H2,1-2H3,(H,33,35).

What are the key properties of 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide?

2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 543.93 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-chloro-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]amino]phenyl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 1408341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).