4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C26H30F6N4O5 — CID 146060043

About 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060043) has the molecular formula C26H30F6N4O5 and a molecular weight of 592.54 g/mol. Its IUPAC name is 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060043
• Molecular Formula: C26H30F6N4O5
• Molecular Weight: 592.54 g/mol
• Exact Mass: 592.21
• IUPAC Name: 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOCCC/N=C(/Nc1ccc(C(=O)O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29F3N4O3.C2HF3O2/c1-2-34-16-4-11-28-23(29-20-9-7-18(8-10-20)22(32)33)31-14-12-30(13-15-31)21-6-3-5-19(17-21)24(25,26)27;3-2(4,5)1(6)7/h3,5-10,17H,2,4,11-16H2,1H3,(H,28,29)(H,32,33);(H,6,7)
• InChIKey: WZGRWPIEMSAEGL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 114.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060043) is 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CCOCCC/N=C(/Nc1ccc(C(=O)O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WZGRWPIEMSAEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3.C2HF3O2/c1-2-34-16-4-11-28-23(29-20-9-7-18(8-10-20)22(32)33)31-14-12-30(13-15-31)21-6-3-5-19(17-21)24(25,26)27;3-2(4,5)1(6)7/h3,5-10,17H,2,4,11-16H2,1H3,(H,28,29)(H,32,33);(H,6,7).

What are the key properties of 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 592.54 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).