5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H34FN5O8 — CID 171671027

About 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671027) has the molecular formula C29H34FN5O8 and a molecular weight of 599.62 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671027
• Molecular Formula: C29H34FN5O8
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.24
• IUPAC Name: 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Cn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)Cc3cccc(F)c3)ccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H26FN5O.C6H8O7/c1-26-21-8-7-19(14-22(21)27(2)23(26)30)16-29(11-4-10-28-12-9-25-17-28)15-18-5-3-6-20(24)13-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,5-9,12-14,17H,4,10-11,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: GLKWLTQHCIYKCL-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671027) is 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is Cn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)Cc3cccc(F)c3)ccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is GLKWLTQHCIYKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O.C6H8O7/c1-26-21-8-7-19(14-22(21)27(2)23(26)30)16-29(11-4-10-28-12-9-25-17-28)15-18-5-3-6-20(24)13-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,5-9,12-14,17H,4,10-11,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?

5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 599.62 g/mol, XLogP of 2.06, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).