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

C25H22ClF3N4O5 — CID 146060734

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

5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060734) has the molecular formula C25H22ClF3N4O5 and a molecular weight of 550.92 g/mol. Its IUPAC name is 5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060734
• Molecular Formula: C25H22ClF3N4O5
• Molecular Weight: 550.92 g/mol
• Exact Mass: 550.12
• IUPAC Name: 5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)O)c1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21ClN4O3.C2HF3O2/c24-17-5-3-4-16(14-17)22(29)26-18-7-8-20(19(15-18)23(30)31)27-10-12-28(13-11-27)21-6-1-2-9-25-21;3-2(4,5)1(6)7/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31);(H,6,7)
• InChIKey: TVRMJANSTTYWOJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.92
LogP ≤ 5	4.65
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-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060734) is 5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)O)c1)c1cccc(Cl)c1.O=C(O)C(F)(F)F.

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

The InChIKey is TVRMJANSTTYWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3.C2HF3O2/c24-17-5-3-4-16(14-17)22(29)26-18-7-8-20(19(15-18)23(30)31)27-10-12-28(13-11-27)21-6-1-2-9-25-21;3-2(4,5)1(6)7/h1-9,14-15H,10-13H2,(H,26,29)(H,30,31);(H,6,7).

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

5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 550.92 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).