[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C22H27F2N3O6 — CID 46812332

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)n2)ccc1OC(F)F
InChIInChI=1S/C22H27F2N3O6/c1-22(2,3)20(29)27-9-7-13(8-10-27)19(28)31-12-17-25-18(26-33-17)14-5-6-15(32-21(23)24)16(11-14)30-4/h5-6,11,13,21H,7-10,12H2,1-4H3
InChIKeyBATUVOZWALTMNB-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.67
Rot. Bonds7

About [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 46812332) has the molecular formula C22H27F2N3O6 and a molecular weight of 467.47 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID46812332
Molecular FormulaC22H27F2N3O6
Molecular Weight467.47 g/mol
Exact Mass467.19
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)n2)ccc1OC(F)F
InChIInChI=1S/C22H27F2N3O6/c1-22(2,3)20(29)27-9-7-13(8-10-27)19(28)31-12-17-25-18(26-33-17)14-5-6-15(32-21(23)24)16(11-14)30-4/h5-6,11,13,21H,7-10,12H2,1-4H3
InChIKeyBATUVOZWALTMNB-UHFFFAOYSA-N
XLogP3.67
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405507
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55445095
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426773
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 46810022
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46810129
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-2-yloxyacetate
CID 46810370

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 46812332) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is COc1cc(-c2noc(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is BATUVOZWALTMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O6/c1-22(2,3)20(29)27-9-7-13(8-10-27)19(28)31-12-17-25-18(26-33-17)14-5-6-15(32-21(23)24)16(11-14)30-4/h5-6,11,13,21H,7-10,12H2,1-4H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 46812332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).