[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C24H17F4N3O3 — CID 23802927

About [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23802927) has the molecular formula C24H17F4N3O3 and a molecular weight of 471.41 g/mol. Its IUPAC name is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
• PubChem CID: 23802927
• Molecular Formula: C24H17F4N3O3
• Molecular Weight: 471.41 g/mol
• Exact Mass: 471.12
• IUPAC Name: [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
• SMILES: Cc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4c(F)c(F)cc(F)c4F)cc3[nH]2)cc1
• InChI: InChI=1S/C24H17F4N3O3/c1-11-3-5-13(6-4-11)22-29-17-8-7-14(9-18(17)30-22)24(33)34-12(2)23(32)31-21-19(27)15(25)10-16(26)20(21)28/h3-10,12H,1-2H3,(H,29,30)(H,31,32)
• InChIKey: ZBOUPFMUNPLPBG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

The IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23802927) is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4c(F)c(F)cc(F)c4F)cc3[nH]2)cc1.

What is the InChIKey of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

The InChIKey is ZBOUPFMUNPLPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O3/c1-11-3-5-13(6-4-11)22-29-17-8-7-14(9-18(17)30-22)24(33)34-12(2)23(32)31-21-19(27)15(25)10-16(26)20(21)28/h3-10,12H,1-2H3,(H,29,30)(H,31,32).

What are the key properties of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?

[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 471.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23802927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).