4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid

C21H21F2N3O4 — CID 130297795

IUPAC4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid
SMILESCON=C(c1ccc(NC(=O)c2c(F)cccc2F)cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C21H21F2N3O4/c1-30-25-19(14-9-11-26(12-10-14)21(28)29)13-5-7-15(8-6-13)24-20(27)18-16(22)3-2-4-17(18)23/h2-8,14H,9-12H2,1H3,(H,24,27)(H,28,29)
InChIKeyWQOIIROZUVVCIS-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.96
Rot. Bonds5

About 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid

4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid (PubChem CID 130297795) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid
PubChem CID130297795
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid
SMILESCON=C(c1ccc(NC(=O)c2c(F)cccc2F)cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C21H21F2N3O4/c1-30-25-19(14-9-11-26(12-10-14)21(28)29)13-5-7-15(8-6-13)24-20(27)18-16(22)3-2-4-17(18)23/h2-8,14H,9-12H2,1H3,(H,24,27)(H,28,29)
InChIKeyWQOIIROZUVVCIS-UHFFFAOYSA-N
XLogP3.96
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-6-methoxybenzoyl)piperidine-4-carboxylic acid
CID 65432243
N-(4-acetylphenyl)-2-fluoro-6-methoxybenzamide
CID 65434404
2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
1-(4-benzamidobenzoyl)piperidine-4-carboxylic acid
CID 94830857
[(E)-3-[4-[(2,6-difluorobenzoyl)amino]phenyl]but-2-en-2-yl] acetate
CID 58992446
methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
CID 112988576
2,6-difluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1247061
1-[3-[(2,6-difluorobenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243601
1-[4-[(3-chlorobenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250693
4-[(4-chlorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 66651371
2,6-difluoro-N-[4-[(E)-3-methylpent-2-en-2-yl]phenyl]benzamide
CID 58110509

Frequently Asked Questions

What is the IUPAC name of 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid (CID 130297795) is 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid is CON=C(c1ccc(NC(=O)c2c(F)cccc2F)cc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid?
The InChIKey is WQOIIROZUVVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-30-25-19(14-9-11-26(12-10-14)21(28)29)13-5-7-15(8-6-13)24-20(27)18-16(22)3-2-4-17(18)23/h2-8,14H,9-12H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid?
4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[4-[(2,6-difluorobenzoyl)amino]phenyl]-N-methoxycarbonimidoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 130297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).