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

C28H28ClF3N4O4 — CID 146060285

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

3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060285) has the molecular formula C28H28ClF3N4O4 and a molecular weight of 577.00 g/mol. Its IUPAC name is 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060285
• Molecular Formula: C28H28ClF3N4O4
• Molecular Weight: 577.00 g/mol
• Exact Mass: 576.18
• IUPAC Name: 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C/N=C(/Nc2cccc(C(=O)O)c2)N2CCN(c3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27ClN4O2.C2HF3O2/c1-19-9-11-20(12-10-19)18-28-26(29-22-6-4-5-21(17-22)25(32)33)31-15-13-30(14-16-31)24-8-3-2-7-23(24)27;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,28,29)(H,32,33);(H,6,7)
• InChIKey: IXEALCOXVRMICW-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 105.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.00
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060285) is 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C/N=C(/Nc2cccc(C(=O)O)c2)N2CCN(c3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is IXEALCOXVRMICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2.C2HF3O2/c1-19-9-11-20(12-10-19)18-28-26(29-22-6-4-5-21(17-22)25(32)33)31-15-13-30(14-16-31)24-8-3-2-7-23(24)27;3-2(4,5)1(6)7/h2-12,17H,13-16,18H2,1H3,(H,28,29)(H,32,33);(H,6,7).

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

3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 577.00 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).