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

C28H28F4N4O4 — CID 146059981

IUPAC4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H27FN4O2.C2HF3O2/c27-22-8-12-24(13-9-22)30-16-18-31(19-17-30)26(28-15-14-20-4-2-1-3-5-20)29-23-10-6-21(7-11-23)25(32)33;3-2(4,5)1(6)7/h1-13H,14-19H2,(H,28,29)(H,32,33);(H,6,7)
InChIKeyCSYIQSWECOZQNP-UHFFFAOYSA-N
MW560.55 g/mol
LogP4.99
Rot. Bonds6

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

4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146059981) has the molecular formula C28H28F4N4O4 and a molecular weight of 560.55 g/mol. Its IUPAC name is 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146059981
Molecular FormulaC28H28F4N4O4
Molecular Weight560.55 g/mol
Exact Mass560.20
IUPAC Name4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H27FN4O2.C2HF3O2/c27-22-8-12-24(13-9-22)30-16-18-31(19-17-30)26(28-15-14-20-4-2-1-3-5-20)29-23-10-6-21(7-11-23)25(32)33;3-2(4,5)1(6)7/h1-13H,14-19H2,(H,28,29)(H,32,33);(H,6,7)
InChIKeyCSYIQSWECOZQNP-UHFFFAOYSA-N
XLogP4.99
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[N-(2-phenylethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347748
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 46347784
4-[[N-benzyl-C-[4-(4-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059941
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
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950
4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 92711527
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46347832
4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347828
4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
4-[[N-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060043
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146059981) is 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CSYIQSWECOZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2.C2HF3O2/c27-22-8-12-24(13-9-22)30-16-18-31(19-17-30)26(28-15-14-20-4-2-1-3-5-20)29-23-10-6-21(7-11-23)25(32)33;3-2(4,5)1(6)7/h1-13H,14-19H2,(H,28,29)(H,32,33);(H,6,7).
What are the key properties of 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 560.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).