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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Related Compounds

1-[5-[4-(2-aminoethyl)phenyl]pyrimidin-2-yl]piperidin-3-ol
CID 167812769
(E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid
CID 167774356
2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid
CID 167943939
(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085896
1-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]piperidin-3-ol
CID 167796752
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728
1-[5-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]pyrimidin-2-yl]piperidin-3-ol
CID 154765649
2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 15372186
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
5-(azepan-1-yl)-2-fluorobenzoic acid
CID 79694518
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53106979
(3R)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 99930102

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).