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

C27H22F3N3O — CID 6200874

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

4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 6200874) has the molecular formula C27H22F3N3O and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 6200874
• Molecular Formula: C27H22F3N3O
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.17
• IUPAC Name: 4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• SMILES: O=C1CC(c2nc3ccccc3n2C/C=C/c2ccccc2)CN1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H22F3N3O/c28-27(29,30)21-11-6-12-22(17-21)33-18-20(16-25(33)34)26-31-23-13-4-5-14-24(23)32(26)15-7-10-19-8-2-1-3-9-19/h1-14,17,20H,15-16,18H2/b10-7+
• InChIKey: WROUATONACKNSI-JXMROGBWSA-N
• XLogP: 6.29
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 6200874) is 4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

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

The canonical SMILES for 4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CC(c2nc3ccccc3n2C/C=C/c2ccccc2)CN1c1cccc(C(F)(F)F)c1.

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

The InChIKey is WROUATONACKNSI-JXMROGBWSA-N. The full InChI is InChI=1S/C27H22F3N3O/c28-27(29,30)21-11-6-12-22(17-21)33-18-20(16-25(33)34)26-31-23-13-4-5-14-24(23)32(26)15-7-10-19-8-2-1-3-9-19/h1-14,17,20H,15-16,18H2/b10-7+.

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

4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 461.49 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 6200874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).