1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

C16H17FN4O4 — CID 166392461

IUPAC1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCC(c3cc(O)cc(F)c3)C2)nn1
InChIInChI=1S/C16H17FN4O4/c17-12-4-11(5-13(22)6-12)10-2-1-3-20(7-10)15(23)9-21-8-14(16(24)25)18-19-21/h4-6,8,10,22H,1-3,7,9H2,(H,24,25)
InChIKeyKDRVBIYAAGTHBI-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.23
Rot. Bonds4

About 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 166392461) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID166392461
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCC(c3cc(O)cc(F)c3)C2)nn1
InChIInChI=1S/C16H17FN4O4/c17-12-4-11(5-13(22)6-12)10-2-1-3-20(7-10)15(23)9-21-8-14(16(24)25)18-19-21/h4-6,8,10,22H,1-3,7,9H2,(H,24,25)
InChIKeyKDRVBIYAAGTHBI-UHFFFAOYSA-N
XLogP1.23
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (CID 166392461) is 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(=O)N2CCCC(c3cc(O)cc(F)c3)C2)nn1.
What is the InChIKey of 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is KDRVBIYAAGTHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4/c17-12-4-11(5-13(22)6-12)10-2-1-3-20(7-10)15(23)9-21-8-14(16(24)25)18-19-21/h4-6,8,10,22H,1-3,7,9H2,(H,24,25).
What are the key properties of 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 166392461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).