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

C23H23F2N3O5 — CID 3226213

IUPAC(2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1cc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23F2N3O5/c1-30-17-10-14(11-18(31-2)20(17)32-3)21-26-22(33-27-21)13-6-5-9-28(12-13)23(29)19-15(24)7-4-8-16(19)25/h4,7-8,10-11,13H,5-6,9,12H2,1-3H3
InChIKeyMOJSAAYCZVBHOR-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.06
Rot. Bonds6

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

(2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 3226213) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID3226213
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Name(2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCOc1cc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23F2N3O5/c1-30-17-10-14(11-18(31-2)20(17)32-3)21-26-22(33-27-21)13-6-5-9-28(12-13)23(29)19-15(24)7-4-8-16(19)25/h4,7-8,10-11,13H,5-6,9,12H2,1-3H3
InChIKeyMOJSAAYCZVBHOR-UHFFFAOYSA-N
XLogP4.06
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 3226213) is (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is COc1cc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc(OC)c1OC.
What is the InChIKey of (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is MOJSAAYCZVBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c1-30-17-10-14(11-18(31-2)20(17)32-3)21-26-22(33-27-21)13-6-5-9-28(12-13)23(29)19-15(24)7-4-8-16(19)25/h4,7-8,10-11,13H,5-6,9,12H2,1-3H3.
What are the key properties of (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 459.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3226213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).