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

C14H16F2N2O3 — CID 63132812

IUPAC4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(F)c(F)cc2C(=O)O)CCCNC1
InChIInChI=1S/C14H16F2N2O3/c1-14(3-2-4-17-7-14)13(21)18-11-6-10(16)9(15)5-8(11)12(19)20/h5-6,17H,2-4,7H2,1H3,(H,18,21)(H,19,20)
InChIKeyUEYXHYJLAKLJHP-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.99
Rot. Bonds3

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

4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid (PubChem CID 63132812) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
PubChem CID63132812
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cc(F)c(F)cc2C(=O)O)CCCNC1
InChIInChI=1S/C14H16F2N2O3/c1-14(3-2-4-17-7-14)13(21)18-11-6-10(16)9(15)5-8(11)12(19)20/h5-6,17H,2-4,7H2,1H3,(H,18,21)(H,19,20)
InChIKeyUEYXHYJLAKLJHP-UHFFFAOYSA-N
XLogP1.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131872
5-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131916
N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpiperidine-3-carboxamide
CID 63130876
N-(2,5-dichloro-4-methylphenyl)-3-methylpiperidine-3-carboxamide
CID 104727176
5-fluoro-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826165
N-(4-fluoro-2-methoxyphenyl)-3-methylpiperidine-3-carboxamide
CID 55166819
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119944066
N-(4-chloro-3-fluorophenyl)-3-methylpiperidine-3-carboxamide
CID 63130654
3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide;hydrochloride
CID 119943653
N-(5-chloro-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63138625
3-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 63132643
3-methyl-N-(3-methyl-1,2-oxazol-5-yl)piperidine-3-carboxamide
CID 63132333

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid (CID 63132812) is 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid is CC1(C(=O)Nc2cc(F)c(F)cc2C(=O)O)CCCNC1.
What is the InChIKey of 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid?
The InChIKey is UEYXHYJLAKLJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-14(3-2-4-17-7-14)13(21)18-11-6-10(16)9(15)5-8(11)12(19)20/h5-6,17H,2-4,7H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid?
4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63132812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).