1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one

C18H22FN3O3 — CID 91907925

IUPAC1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCC(c2noc(COc3ccccc3F)n2)C1
InChIInChI=1S/C18H22FN3O3/c1-12(2)18(23)22-9-5-6-13(10-22)17-20-16(25-21-17)11-24-15-8-4-3-7-14(15)19/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3
InChIKeyJHOPGVIGYBTTOI-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.15
Rot. Bonds5

About 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 91907925) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID91907925
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCC(c2noc(COc3ccccc3F)n2)C1
InChIInChI=1S/C18H22FN3O3/c1-12(2)18(23)22-9-5-6-13(10-22)17-20-16(25-21-17)11-24-15-8-4-3-7-14(15)19/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3
InChIKeyJHOPGVIGYBTTOI-UHFFFAOYSA-N
XLogP3.15
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 91907925) is 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCC(c2noc(COc3ccccc3F)n2)C1.
What is the InChIKey of 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is JHOPGVIGYBTTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-12(2)18(23)22-9-5-6-13(10-22)17-20-16(25-21-17)11-24-15-8-4-3-7-14(15)19/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3.
What are the key properties of 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 347.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 91907925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).