4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C21H17BrF3N3O — CID 18811250

About 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 18811250) has the molecular formula C21H17BrF3N3O and a molecular weight of 464.29 g/mol. Its IUPAC name is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 18811250
• Molecular Formula: C21H17BrF3N3O
• Molecular Weight: 464.29 g/mol
• Exact Mass: 463.05
• IUPAC Name: 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• SMILES: C=C(Br)Cn1c(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21
• InChI: InChI=1S/C21H17BrF3N3O/c1-13(22)11-28-18-8-3-2-7-17(18)26-20(28)14-9-19(29)27(12-14)16-6-4-5-15(10-16)21(23,24)25/h2-8,10,14H,1,9,11-12H2
• InChIKey: AZMQEYUDQNDNHI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.29
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 18811250) is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is C=C(Br)Cn1c(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21.

What is the InChIKey of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The InChIKey is AZMQEYUDQNDNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N3O/c1-13(22)11-28-18-8-3-2-7-17(18)26-20(28)14-9-19(29)27(12-14)16-6-4-5-15(10-16)21(23,24)25/h2-8,10,14H,1,9,11-12H2.

What are the key properties of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 464.29 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 18811250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).