3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile

C18H18FN3O2 — CID 167093640

IUPAC3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3(O)CCNCC3)n2)c(F)c1
InChIInChI=1S/C18H18FN3O2/c19-15-10-13(11-20)4-5-14(15)12-24-17-3-1-2-16(22-17)18(23)6-8-21-9-7-18/h1-5,10,21,23H,6-9,12H2
InChIKeyUEACTZQPWVQKEC-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.24
Rot. Bonds4

About 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 167093640) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID167093640
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3(O)CCNCC3)n2)c(F)c1
InChIInChI=1S/C18H18FN3O2/c19-15-10-13(11-20)4-5-14(15)12-24-17-3-1-2-16(22-17)18(23)6-8-21-9-7-18/h1-5,10,21,23H,6-9,12H2
InChIKeyUEACTZQPWVQKEC-UHFFFAOYSA-N
XLogP2.24
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile (CID 167093640) is 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile is N#Cc1ccc(COc2cccc(C3(O)CCNCC3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is UEACTZQPWVQKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-15-10-13(11-20)4-5-14(15)12-24-17-3-1-2-16(22-17)18(23)6-8-21-9-7-18/h1-5,10,21,23H,6-9,12H2.
What are the key properties of 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 327.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-(4-hydroxypiperidin-4-yl)-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 167093640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).