3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

C23H22FN3O4 — CID 91946459

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C23H22FN3O4/c24-18-5-3-16(4-6-18)22-25-23(31-26-22)17-9-11-27(12-10-17)21(28)8-2-15-1-7-19-20(13-15)30-14-29-19/h1,3-7,13,17H,2,8-12,14H2
InChIKeyFDCIJMKUQKRTTK-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.94
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 91946459) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID91946459
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C23H22FN3O4/c24-18-5-3-16(4-6-18)22-25-23(31-26-22)17-9-11-27(12-10-17)21(28)8-2-15-1-7-19-20(13-15)30-14-29-19/h1,3-7,13,17H,2,8-12,14H2
InChIKeyFDCIJMKUQKRTTK-UHFFFAOYSA-N
XLogP3.94
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946410
1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 50925902
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 42760561
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 50925897
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 53051421
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684
2-(3-fluorophenyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 53032675
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53032681

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (CID 91946459) is 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is FDCIJMKUQKRTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-18-5-3-16(4-6-18)22-25-23(31-26-22)17-9-11-27(12-10-17)21(28)8-2-15-1-7-19-20(13-15)30-14-29-19/h1,3-7,13,17H,2,8-12,14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 423.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91946459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).