3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid

C14H16F2N2O3 — CID 103196242

IUPAC3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCCN(c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C14H16F2N2O3/c1-17-13(19)8-3-2-4-18(7-8)12-10(15)5-9(14(20)21)6-11(12)16/h5-6,8H,2-4,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyQERQDNXTIPBDGS-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.63
Rot. Bonds3

About 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid

3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid (PubChem CID 103196242) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid
PubChem CID103196242
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCCN(c2c(F)cc(C(=O)O)cc2F)C1
InChIInChI=1S/C14H16F2N2O3/c1-17-13(19)8-3-2-4-18(7-8)12-10(15)5-9(14(20)21)6-11(12)16/h5-6,8H,2-4,7H2,1H3,(H,17,19)(H,20,21)
InChIKeyQERQDNXTIPBDGS-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,6-difluoro-4-(hydroxymethyl)phenyl]-N-methylpiperidine-3-carboxamide
CID 103196736
1-(6-amino-2,3-difluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103194423
1-(2-amino-5-fluoro-4-iodophenyl)-N-methylpiperidine-3-carboxamide
CID 103194407
1-[2-(aminomethyl)-3-fluorophenyl]-N-methylpiperidine-3-carboxamide
CID 103194586
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
1-[2-(aminomethyl)-6-methylphenyl]-N-methylpiperidine-3-carboxamide
CID 107105854
4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
CID 63184853
4-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 124674802
5-[3-(methylcarbamoyl)piperidin-1-yl]furan-2-carboxylic acid
CID 103196251
1-(3-aminophenyl)-N-methylpiperidine-3-carboxamide
CID 103194412
1-(2-aminophenyl)-N-methylpiperidine-3-carboxamide
CID 103194310

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid (CID 103196242) is 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid is CNC(=O)C1CCCN(c2c(F)cc(C(=O)O)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The InChIKey is QERQDNXTIPBDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-17-13(19)8-3-2-4-18(7-8)12-10(15)5-9(14(20)21)6-11(12)16/h5-6,8H,2-4,7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 103196242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).