[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C25H22F3N3O3 — CID 4617520

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 4617520) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
• PubChem CID: 4617520
• Molecular Formula: C25H22F3N3O3
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.16
• IUPAC Name: [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)c2C)cc1
• InChI: InChI=1S/C25H22F3N3O3/c1-15-8-10-18(11-9-15)31-16(2)12-19(17(31)3)22(32)14-34-23(33)13-30-21-7-5-4-6-20(21)29-24(30)25(26,27)28/h4-12H,13-14H2,1-3H3
• InChIKey: DNRYZZLREQIJOW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 66.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 4617520) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)c2C)cc1.

What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

The InChIKey is DNRYZZLREQIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-15-8-10-18(11-9-15)31-16(2)12-19(17(31)3)22(32)14-34-23(33)13-30-21-7-5-4-6-20(21)29-24(30)25(26,27)28/h4-12H,13-14H2,1-3H3.

What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 469.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 4617520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).