4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid

C14H18FN3O3 — CID 61223434

IUPAC4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCCC(NC(=O)Nc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C14H18FN3O3/c1-18-6-2-3-10(8-18)16-14(21)17-12-7-9(13(19)20)4-5-11(12)15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyZWGNCDFBRUXTHW-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.74
Rot. Bonds3

About 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid

4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 61223434) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
PubChem CID61223434
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCCC(NC(=O)Nc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C14H18FN3O3/c1-18-6-2-3-10(8-18)16-14(21)17-12-7-9(13(19)20)4-5-11(12)15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyZWGNCDFBRUXTHW-UHFFFAOYSA-N
XLogP1.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803
3-bromo-4-fluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 103707349
5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223094
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
4-fluoro-3-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61190333
4-bromo-3-fluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 47422175
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 62410543
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea
CID 77452274
1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid (CID 61223434) is 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid is CN1CCCC(NC(=O)Nc2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is ZWGNCDFBRUXTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-18-6-2-3-10(8-18)16-14(21)17-12-7-9(13(19)20)4-5-11(12)15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 295.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61223434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).