N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H28F3N3O7 — CID 171671123

About N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671123) has the molecular formula C26H28F3N3O7 and a molecular weight of 551.52 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671123
• Molecular Formula: C26H28F3N3O7
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Fc1ccc(CN(CCCn2ccnc2)Cc2ccccc2F)cc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H20F3N3.C6H8O7/c21-18-5-2-1-4-17(18)14-26(10-3-9-25-11-8-24-15-25)13-16-6-7-19(22)20(23)12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,4-8,11-12,15H,3,9-10,13-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: CSTOPQBYJHDHNF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 153.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671123) is N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Fc1ccc(CN(CCCn2ccnc2)Cc2ccccc2F)cc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is CSTOPQBYJHDHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3.C6H8O7/c21-18-5-2-1-4-17(18)14-26(10-3-9-25-11-8-24-15-25)13-16-6-7-19(22)20(23)12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2,4-8,11-12,15H,3,9-10,13-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 551.52 g/mol, XLogP of 3.14, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).