5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C22H23BrF3N3O5 — CID 146061009

About 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146061009) has the molecular formula C22H23BrF3N3O5 and a molecular weight of 546.34 g/mol. Its IUPAC name is 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146061009
• Molecular Formula: C22H23BrF3N3O5
• Molecular Weight: 546.34 g/mol
• Exact Mass: 545.08
• IUPAC Name: 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22BrN3O3.C2HF3O2/c1-2-23-9-11-24(12-10-23)18-8-7-16(13-17(18)20(26)27)22-19(25)14-3-5-15(21)6-4-14;3-2(4,5)1(6)7/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27);(H,6,7)
• InChIKey: VIOKHSIOMSNANG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.34
LogP ≤ 5	4.17
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-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146061009) is 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is CCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is VIOKHSIOMSNANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3.C2HF3O2/c1-2-23-9-11-24(12-10-23)18-8-7-16(13-17(18)20(26)27)22-19(25)14-3-5-15(21)6-4-14;3-2(4,5)1(6)7/h3-8,13H,2,9-12H2,1H3,(H,22,25)(H,26,27);(H,6,7).

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

5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 546.34 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).