(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C22H21F2N3O4 — CID 3226083

IUPAC(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1OC
InChIInChI=1S/C22H21F2N3O4/c1-29-17-9-8-13(11-18(17)30-2)20-25-21(31-26-20)14-5-4-10-27(12-14)22(28)19-15(23)6-3-7-16(19)24/h3,6-9,11,14H,4-5,10,12H2,1-2H3
InChIKeyJMGIBJASHRJCBU-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.05
Rot. Bonds5

About (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 3226083) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID3226083
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1OC
InChIInChI=1S/C22H21F2N3O4/c1-29-17-9-8-13(11-18(17)30-2)20-25-21(31-26-20)14-5-4-10-27(12-14)22(28)19-15(23)6-3-7-16(19)24/h3,6-9,11,14H,4-5,10,12H2,1-2H3
InChIKeyJMGIBJASHRJCBU-UHFFFAOYSA-N
XLogP4.05
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3226114
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 1456549
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 3226157
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 1456514
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42764576
(2,6-difluorophenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1454106
(3,4-dimethoxyphenyl)-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456302
(3-fluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226227
[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 1456451
[(3S)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 1456452
(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1454269
1-[(3R)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-ethylbutan-1-one
CID 1456447

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 3226083) is (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is COc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1OC.
What is the InChIKey of (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is JMGIBJASHRJCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-29-17-9-8-13(11-18(17)30-2)20-25-21(31-26-20)14-5-4-10-27(12-14)22(28)19-15(23)6-3-7-16(19)24/h3,6-9,11,14H,4-5,10,12H2,1-2H3.
What are the key properties of (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 429.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3226083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).