2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C28H28F3N3O6 — CID 146060590

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060590) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060590
• Molecular Formula: C28H28F3N3O6
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27N3O4.C2HF3O2/c1-18-7-3-4-8-20(18)25(30)27-19-11-12-22(21(17-19)26(31)32)28-13-15-29(16-14-28)23-9-5-6-10-24(23)33-2;3-2(4,5)1(6)7/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,31,32);(H,6,7)
• InChIKey: UHXUJPMZLKARNK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060590) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3C)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UHXUJPMZLKARNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.C2HF3O2/c1-18-7-3-4-8-20(18)25(30)27-19-11-12-22(21(17-19)26(31)32)28-13-15-29(16-14-28)23-9-5-6-10-24(23)33-2;3-2(4,5)1(6)7/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,31,32);(H,6,7).

What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 559.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).