2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid

C16H16FN3O3 — CID 167853631

IUPAC2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cnc(N3CCCC(O)C3)nc2)ccc1F
InChIInChI=1S/C16H16FN3O3/c17-14-4-3-10(6-13(14)15(22)23)11-7-18-16(19-8-11)20-5-1-2-12(21)9-20/h3-4,6-8,12,21H,1-2,5,9H2,(H,22,23)
InChIKeyIPDYVVFNISTFBT-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.94
Rot. Bonds3

About 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid

2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid (PubChem CID 167853631) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid
PubChem CID167853631
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cnc(N3CCCC(O)C3)nc2)ccc1F
InChIInChI=1S/C16H16FN3O3/c17-14-4-3-10(6-13(14)15(22)23)11-7-18-16(19-8-11)20-5-1-2-12(21)9-20/h3-4,6-8,12,21H,1-2,5,9H2,(H,22,23)
InChIKeyIPDYVVFNISTFBT-UHFFFAOYSA-N
XLogP1.94
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid (CID 167853631) is 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid is O=C(O)c1cc(-c2cnc(N3CCCC(O)C3)nc2)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid?
The InChIKey is IPDYVVFNISTFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-14-4-3-10(6-13(14)15(22)23)11-7-18-16(19-8-11)20-5-1-2-12(21)9-20/h3-4,6-8,12,21H,1-2,5,9H2,(H,22,23).
What are the key properties of 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid?
2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid has a molecular weight of 317.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 167853631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).