5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C25H29ClF3N3O5 — CID 146060832

About 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060832) has the molecular formula C25H29ClF3N3O5 and a molecular weight of 543.97 g/mol. Its IUPAC name is 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060832
• Molecular Formula: C25H29ClF3N3O5
• Molecular Weight: 543.97 g/mol
• Exact Mass: 543.17
• IUPAC Name: 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCC(C)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28ClN3O3.C2HF3O2/c1-3-5-16(2)26-10-12-27(13-11-26)21-9-8-19(15-20(21)23(29)30)25-22(28)17-6-4-7-18(24)14-17;3-2(4,5)1(6)7/h4,6-9,14-16H,3,5,10-13H2,1-2H3,(H,25,28)(H,29,30);(H,6,7)
• InChIKey: CJUVZWIQFFMAIG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.97
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060832) is 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is CCCC(C)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CJUVZWIQFFMAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3.C2HF3O2/c1-3-5-16(2)26-10-12-27(13-11-26)21-9-8-19(15-20(21)23(29)30)25-22(28)17-6-4-7-18(24)14-17;3-2(4,5)1(6)7/h4,6-9,14-16H,3,5,10-13H2,1-2H3,(H,25,28)(H,29,30);(H,6,7).

What are the key properties of 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 543.97 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).