3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid

C26H22ClF3N4O3 — CID 11191800

About 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 11191800) has the molecular formula C26H22ClF3N4O3 and a molecular weight of 530.93 g/mol. Its IUPAC name is 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 11191800
• Molecular Formula: C26H22ClF3N4O3
• Molecular Weight: 530.93 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: Cn1/c(=N\c2ccc(Cl)cc2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C26H22ClF3N4O3/c1-33-21-11-6-18(26(28,29)30)14-22(21)34(25(33)32-20-9-7-19(27)8-10-20)15-16-2-4-17(5-3-16)24(37)31-13-12-23(35)36/h2-11,14H,12-13,15H2,1H3,(H,31,37)(H,35,36)/b32-25+
• InChIKey: SPPDDJNGDXLAIJ-WGPBWIAQSA-N
• XLogP: 5.14
• TPSA: 88.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 11191800) is 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid is Cn1/c(=N\c2ccc(Cl)cc2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The InChIKey is SPPDDJNGDXLAIJ-WGPBWIAQSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3/c1-33-21-11-6-18(26(28,29)30)14-22(21)34(25(33)32-20-9-7-19(27)8-10-20)15-16-2-4-17(5-3-16)24(37)31-13-12-23(35)36/h2-11,14H,12-13,15H2,1H3,(H,31,37)(H,35,36)/b32-25+.

What are the key properties of 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 530.93 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11191800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).