4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C32H34F3N3O2 — CID 18811270

About 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 18811270) has the molecular formula C32H34F3N3O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 18811270
• Molecular Formula: C32H34F3N3O2
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.26
• IUPAC Name: 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1
• InChI: InChI=1S/C32H34F3N3O2/c1-21(2)26-14-13-22(3)17-29(26)40-16-7-6-15-37-28-12-5-4-11-27(28)36-31(37)23-18-30(39)38(20-23)25-10-8-9-24(19-25)32(33,34)35/h4-5,8-14,17,19,21,23H,6-7,15-16,18,20H2,1-3H3
• InChIKey: AFIMCMDOADGTJN-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 18811270) is 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1ccc(C(C)C)c(OCCCCn2c(C3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)c1.

What is the InChIKey of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The InChIKey is AFIMCMDOADGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O2/c1-21(2)26-14-13-22(3)17-29(26)40-16-7-6-15-37-28-12-5-4-11-27(28)36-31(37)23-18-30(39)38(20-23)25-10-8-9-24(19-25)32(33,34)35/h4-5,8-14,17,19,21,23H,6-7,15-16,18,20H2,1-3H3.

What are the key properties of 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 549.64 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 18811270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).