2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid

C13H12F2N2O4 — CID 76876658

IUPAC2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2cc(C(=O)O)c(F)cc2F)CN1
InChIInChI=1S/C13H12F2N2O4/c14-8-4-9(15)10(3-7(8)13(20)21)17-12(19)6-1-2-11(18)16-5-6/h3-4,6H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21)
InChIKeyCCBDAABJHUJFHF-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.13
Rot. Bonds3

About 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid

2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid (PubChem CID 76876658) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid
PubChem CID76876658
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid
SMILESO=C1CCC(C(=O)Nc2cc(C(=O)O)c(F)cc2F)CN1
InChIInChI=1S/C13H12F2N2O4/c14-8-4-9(15)10(3-7(8)13(20)21)17-12(19)6-1-2-11(18)16-5-6/h3-4,6H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21)
InChIKeyCCBDAABJHUJFHF-UHFFFAOYSA-N
XLogP1.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[2-(2,4-difluoroanilino)phenyl]-6-oxopiperidine-3-carboxamide
CID 97341230
N-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 102848007
N-(3,4-difluorophenyl)-6-oxopiperidine-3-carboxamide
CID 78594911
(3R)-N-(5-chloro-2-piperidin-1-ylphenyl)-6-oxopiperidine-3-carboxamide
CID 97076746
N-(2-iodophenyl)-6-oxopiperidine-3-carboxamide
CID 78281148
N-(4-hydroxy-2-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 79040523
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
N-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119708623
N-[5-chloro-2-(dimethylamino)phenyl]-6-oxopiperidine-3-carboxamide
CID 78978988
5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83191690
2-fluoro-6-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83192341
N-(3-bromo-5-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 104938577

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid (CID 76876658) is 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid is O=C1CCC(C(=O)Nc2cc(C(=O)O)c(F)cc2F)CN1.
What is the InChIKey of 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid?
The InChIKey is CCBDAABJHUJFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c14-8-4-9(15)10(3-7(8)13(20)21)17-12(19)6-1-2-11(18)16-5-6/h3-4,6H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid?
2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid has a molecular weight of 298.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(6-oxopiperidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 76876658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).