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

C27H26F3N3O6 — CID 146060597

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

5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060597) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060597
• Molecular Formula: C27H26F3N3O6
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25N3O4.C2HF3O2/c1-32-23-10-6-5-9-22(23)28-15-13-27(14-16-28)21-12-11-19(17-20(21)25(30)31)26-24(29)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-12,17H,13-16H2,1H3,(H,26,29)(H,30,31);(H,6,7)
• InChIKey: UZUFFHCITHADBU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	4.61
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 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060597) is 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is UZUFFHCITHADBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4.C2HF3O2/c1-32-23-10-6-5-9-22(23)28-15-13-27(14-16-28)21-12-11-19(17-20(21)25(30)31)26-24(29)18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-12,17H,13-16H2,1H3,(H,26,29)(H,30,31);(H,6,7).

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

5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 545.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).