N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H36FN5O7 — CID 171670280

About N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670280) has the molecular formula C30H36FN5O7 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171670280
• Molecular Formula: C30H36FN5O7
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CC(C)n1c(CN(CCCn2ccnc2)Cc2ccccc2F)nc2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C24H28FN5.C6H8O7/c1-19(2)30-23-11-6-5-10-22(23)27-24(30)17-29(14-7-13-28-15-12-26-18-28)16-20-8-3-4-9-21(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-12,15,18-19H,7,13-14,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: NZTVXRRZRNNZFP-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670280) is N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

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

The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)n1c(CN(CCCn2ccnc2)Cc2ccccc2F)nc2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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

The InChIKey is NZTVXRRZRNNZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5.C6H8O7/c1-19(2)30-23-11-6-5-10-22(23)27-24(30)17-29(14-7-13-28-15-12-26-18-28)16-20-8-3-4-9-21(20)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-12,15,18-19H,7,13-14,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

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

N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 597.64 g/mol, XLogP of 3.80, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).