4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid

C27H27F3N4O2 — CID 46347784

IUPAC4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)22-7-4-8-24(19-22)33-15-17-34(18-16-33)26(31-14-13-20-5-2-1-3-6-20)32-23-11-9-21(10-12-23)25(35)36/h1-12,19H,13-18H2,(H,31,32)(H,35,36)
InChIKeyJLNLXMPCHXNHNA-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.24
Rot. Bonds6

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

4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 46347784) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID46347784
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)22-7-4-8-24(19-22)33-15-17-34(18-16-33)26(31-14-13-20-5-2-1-3-6-20)32-23-11-9-21(10-12-23)25(35)36/h1-12,19H,13-18H2,(H,31,32)(H,35,36)
InChIKeyJLNLXMPCHXNHNA-UHFFFAOYSA-N
XLogP5.24
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethoxypropyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060043
4-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059981
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111233903
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111233902
4-[[C-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 92711527
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
3-[[N-(oxolan-2-ylmethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801072
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 94081226
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46347832
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 46347784) is 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is O=C(O)c1ccc(N/C(=N/CCc2ccccc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is JLNLXMPCHXNHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c28-27(29,30)22-7-4-8-24(19-22)33-15-17-34(18-16-33)26(31-14-13-20-5-2-1-3-6-20)32-23-11-9-21(10-12-23)25(35)36/h1-12,19H,13-18H2,(H,31,32)(H,35,36).
What are the key properties of 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 496.53 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).