N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide

C32H33F3N4O3 — CID 18811279

About N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide

N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide (PubChem CID 18811279) has the molecular formula C32H33F3N4O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide
• PubChem CID: 18811279
• Molecular Formula: C32H33F3N4O3
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide
• SMILES: CCOCN(C(=O)Cn1c(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21)c1c(C)cccc1CC
• InChI: InChI=1S/C32H33F3N4O3/c1-4-22-11-8-10-21(3)30(22)39(20-42-5-2)29(41)19-38-27-15-7-6-14-26(27)36-31(38)23-16-28(40)37(18-23)25-13-9-12-24(17-25)32(33,34)35/h6-15,17,23H,4-5,16,18-20H2,1-3H3
• InChIKey: MXHHCHWQOXXFTQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide?

The IUPAC name of N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide (CID 18811279) is N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide.

What is the SMILES notation for N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide?

The canonical SMILES for N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide is CCOCN(C(=O)Cn1c(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21)c1c(C)cccc1CC.

What is the InChIKey of N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide?

The InChIKey is MXHHCHWQOXXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3/c1-4-22-11-8-10-21(3)30(22)39(20-42-5-2)29(41)19-38-27-15-7-6-14-26(27)36-31(38)23-16-28(40)37(18-23)25-13-9-12-24(17-25)32(33,34)35/h6-15,17,23H,4-5,16,18-20H2,1-3H3.

What are the key properties of N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide?

N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide has a molecular weight of 578.64 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 18811279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).