4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid

C27H29FN4O3 — CID 46347890

IUPAC4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCOc1cccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C27H29FN4O3/c1-35-24-7-4-5-20(17-24)18-29-27(30-23-11-9-21(10-12-23)26(33)34)32-15-13-31(14-16-32)19-22-6-2-3-8-25(22)28/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34)
InChIKeyCGLLVTGJFXCNAA-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.32
Rot. Bonds7

About 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid

4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid (PubChem CID 46347890) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
PubChem CID46347890
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCOc1cccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C27H29FN4O3/c1-35-24-7-4-5-20(17-24)18-29-27(30-23-11-9-21(10-12-23)26(33)34)32-15-13-31(14-16-32)19-22-6-2-3-8-25(22)28/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34)
InChIKeyCGLLVTGJFXCNAA-UHFFFAOYSA-N
XLogP4.32
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
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-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060138
4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060134
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 15993712
3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46354200
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9268335
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950
3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800983
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 19327324
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
3-[[N-benzyl-C-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801198
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid (CID 46347890) is 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid is COc1cccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The InChIKey is CGLLVTGJFXCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-35-24-7-4-5-20(17-24)18-29-27(30-23-11-9-21(10-12-23)26(33)34)32-15-13-31(14-16-32)19-22-6-2-3-8-25(22)28/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid has a molecular weight of 476.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).