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

C23H22ClF3N4O5 — CID 146061015

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

5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146061015) has the molecular formula C23H22ClF3N4O5 and a molecular weight of 526.90 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146061015
• Molecular Formula: C23H22ClF3N4O5
• Molecular Weight: 526.90 g/mol
• Exact Mass: 526.12
• IUPAC Name: 5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: N#CCCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21ClN4O3.C2HF3O2/c22-16-4-2-15(3-5-16)20(27)24-17-6-7-19(18(14-17)21(28)29)26-12-10-25(11-13-26)9-1-8-23;3-2(4,5)1(6)7/h2-7,14H,1,9-13H2,(H,24,27)(H,28,29);(H,6,7)
• InChIKey: DCKDTJXXTTYFIK-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 133.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.90
LogP ≤ 5	3.96
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-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146061015) is 5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is N#CCCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is DCKDTJXXTTYFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3.C2HF3O2/c22-16-4-2-15(3-5-16)20(27)24-17-6-7-19(18(14-17)21(28)29)26-12-10-25(11-13-26)9-1-8-23;3-2(4,5)1(6)7/h2-7,14H,1,9-13H2,(H,24,27)(H,28,29);(H,6,7).

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

5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 526.90 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).