1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione

C23H17F6N3O3 — CID 123182617

About 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione (PubChem CID 123182617) has the molecular formula C23H17F6N3O3 and a molecular weight of 497.40 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
• PubChem CID: 123182617
• Molecular Formula: C23H17F6N3O3
• Molecular Weight: 497.40 g/mol
• Exact Mass: 497.12
• IUPAC Name: 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
• SMILES: CCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H17F6N3O3/c1-2-3-17(33)18-19(11-6-12(22(24,25)26)8-13(7-11)23(27,28)29)32(21(35)20(18)34)14-4-5-15-16(9-14)31-10-30-15/h4-10,18-19H,2-3H2,1H3,(H,30,31)
• InChIKey: NTJUEXVOMHIADF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione?

The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione (CID 123182617) is 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione.

What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione?

The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione is CCCC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione?

The InChIKey is NTJUEXVOMHIADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O3/c1-2-3-17(33)18-19(11-6-12(22(24,25)26)8-13(7-11)23(27,28)29)32(21(35)20(18)34)14-4-5-15-16(9-14)31-10-30-15/h4-10,18-19H,2-3H2,1H3,(H,30,31).

What are the key properties of 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione?

1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione has a molecular weight of 497.40 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione is sourced from PubChem (CID 123182617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).