2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone

C25H26FN3O4 — CID 121069280

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCCC(c4nnc(-c5ccc(F)cc5)o4)C3)c2O1
InChIInChI=1S/C25H26FN3O4/c1-25(2)13-17-5-3-7-20(22(17)33-25)31-15-21(30)29-12-4-6-18(14-29)24-28-27-23(32-24)16-8-10-19(26)11-9-16/h3,5,7-11,18H,4,6,12-15H2,1-2H3
InChIKeyIURQPLOWBUBWOK-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.37
Rot. Bonds5

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 121069280) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID121069280
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCCC(c4nnc(-c5ccc(F)cc5)o4)C3)c2O1
InChIInChI=1S/C25H26FN3O4/c1-25(2)13-17-5-3-7-20(22(17)33-25)31-15-21(30)29-12-4-6-18(14-29)24-28-27-23(32-24)16-8-10-19(26)11-9-16/h3,5,7-11,18H,4,6,12-15H2,1-2H3
InChIKeyIURQPLOWBUBWOK-UHFFFAOYSA-N
XLogP4.37
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone (CID 121069280) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCCC(c4nnc(-c5ccc(F)cc5)o4)C3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is IURQPLOWBUBWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-25(2)13-17-5-3-7-20(22(17)33-25)31-15-21(30)29-12-4-6-18(14-29)24-28-27-23(32-24)16-8-10-19(26)11-9-16/h3,5,7-11,18H,4,6,12-15H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 451.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 121069280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).