4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C29H30F4N4O5 — CID 146060138

About 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060138) has the molecular formula C29H30F4N4O5 and a molecular weight of 590.57 g/mol. Its IUPAC name is 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060138
• Molecular Formula: C29H30F4N4O5
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.22
• IUPAC Name: 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3ccccc3F)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29FN4O3.C2HF3O2/c1-35-24-7-4-5-20(17-24)18-29-27(30-23-11-9-21(10-12-23)26(33)34)32-15-13-31(14-16-32)19-22-6-2-3-8-25(22)28;3-2(4,5)1(6)7/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34);(H,6,7)
• InChIKey: LGRKPFUMGVJPPZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 114.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060138) is 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is COc1cccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3ccccc3F)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LGRKPFUMGVJPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3.C2HF3O2/c1-35-24-7-4-5-20(17-24)18-29-27(30-23-11-9-21(10-12-23)26(33)34)32-15-13-31(14-16-32)19-22-6-2-3-8-25(22)28;3-2(4,5)1(6)7/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34);(H,6,7).

What are the key properties of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 590.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).