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'}

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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).