4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C31H34F3N5O5 — CID 146060103

About 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060103) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060103
• Molecular Formula: C31H34F3N5O5
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.25
• IUPAC Name: 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(NC(=O)CN2CCN(/C(=N\CCc3ccccc3)Nc3ccc(C(=O)O)cc3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N5O3.C2HF3O2/c1-22-7-11-25(12-8-22)31-27(35)21-33-17-19-34(20-18-33)29(30-16-15-23-5-3-2-4-6-23)32-26-13-9-24(10-14-26)28(36)37;3-2(4,5)1(6)7/h2-14H,15-21H2,1H3,(H,30,32)(H,31,35)(H,36,37);(H,6,7)
• InChIKey: PJYCVEBMTXLIIZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060103) is 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)CN2CCN(/C(=N\CCc3ccccc3)Nc3ccc(C(=O)O)cc3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PJYCVEBMTXLIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3.C2HF3O2/c1-22-7-11-25(12-8-22)31-27(35)21-33-17-19-34(20-18-33)29(30-16-15-23-5-3-2-4-6-23)32-26-13-9-24(10-14-26)28(36)37;3-2(4,5)1(6)7/h2-14H,15-21H2,1H3,(H,30,32)(H,31,35)(H,36,37);(H,6,7).

What are the key properties of 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 613.64 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).