[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone

C22H22FN3O4 — CID 3226114

IUPAC[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)cc1OC
InChIInChI=1S/C22H22FN3O4/c1-28-18-10-7-15(12-19(18)29-2)20-24-21(30-25-20)16-4-3-11-26(13-16)22(27)14-5-8-17(23)9-6-14/h5-10,12,16H,3-4,11,13H2,1-2H3
InChIKeyFIOVATZSPJGOIG-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.91
Rot. Bonds5

About [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone

[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 3226114) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID3226114
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)cc1OC
InChIInChI=1S/C22H22FN3O4/c1-28-18-10-7-15(12-19(18)29-2)20-24-21(30-25-20)16-4-3-11-26(13-16)22(27)14-5-8-17(23)9-6-14/h5-10,12,16H,3-4,11,13H2,1-2H3
InChIKeyFIOVATZSPJGOIG-UHFFFAOYSA-N
XLogP3.91
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3553771
(4-fluoro-3-methoxyphenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 15947877
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 1456452
[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 1456451
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226083
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3225906
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1454031
(3,4-dimethoxyphenyl)-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456302
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 1456549
(4-fluorophenyl)-[(3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456768
(4-methylphenyl)-[(3R)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1457150

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone (CID 3226114) is [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone is COc1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4)C3)n2)cc1OC.
What is the InChIKey of [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is FIOVATZSPJGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-28-18-10-7-15(12-19(18)29-2)20-24-21(30-25-20)16-4-3-11-26(13-16)22(27)14-5-8-17(23)9-6-14/h5-10,12,16H,3-4,11,13H2,1-2H3.
What are the key properties of [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone?
[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 411.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 3226114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).