4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C27H26F4N4O4 — CID 146059950

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

4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146059950) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is 4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146059950
• Molecular Formula: C27H26F4N4O4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: 4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1
• InChI: InChI=1S/C25H25FN4O2.C2HF3O2/c26-22-8-4-5-9-23(22)29-14-16-30(17-15-29)25(27-18-19-6-2-1-3-7-19)28-21-12-10-20(11-13-21)24(31)32;3-2(4,5)1(6)7/h1-13H,14-18H2,(H,27,28)(H,31,32);(H,6,7)
• InChIKey: REERBRZXHJJSSL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 105.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146059950) is 4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1.

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

The InChIKey is REERBRZXHJJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2.C2HF3O2/c26-22-8-4-5-9-23(22)29-14-16-30(17-15-29)25(27-18-19-6-2-1-3-7-19)28-21-12-10-20(11-13-21)24(31)32;3-2(4,5)1(6)7/h1-13H,14-18H2,(H,27,28)(H,31,32);(H,6,7).

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

4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 546.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).