1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone

C23H24FN3O4 — CID 91906452

IUPAC1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1
InChIInChI=1S/C23H24FN3O4/c1-29-19-6-8-20(9-7-19)30-15-22(28)27-12-10-16(11-13-27)14-21-25-23(26-31-21)17-2-4-18(24)5-3-17/h2-9,16H,10-15H2,1H3
InChIKeyHXCRLNSSNOXUGD-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.74
Rot. Bonds7

About 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 91906452) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID91906452
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1
InChIInChI=1S/C23H24FN3O4/c1-29-19-6-8-20(9-7-19)30-15-22(28)27-12-10-16(11-13-27)14-21-25-23(26-31-21)17-2-4-18(24)5-3-17/h2-9,16H,10-15H2,1H3
InChIKeyHXCRLNSSNOXUGD-UHFFFAOYSA-N
XLogP3.74
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 91906452) is 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1.
What is the InChIKey of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is HXCRLNSSNOXUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-29-19-6-8-20(9-7-19)30-15-22(28)27-12-10-16(11-13-27)14-21-25-23(26-31-21)17-2-4-18(24)5-3-17/h2-9,16H,10-15H2,1H3.
What are the key properties of 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 425.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 91906452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).