2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

C22H22ClFN4O4 — CID 55560210

IUPAC2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(F)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C22H22ClFN4O4/c1-30-16-4-2-15(3-5-16)22-25-20(32-26-22)13-27-8-10-28(11-9-27)21(29)14-31-17-6-7-19(24)18(23)12-17/h2-7,12H,8-11,13-14H2,1H3
InChIKeyLBLMZKHZNYXLLE-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.26
Rot. Bonds7

About 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 55560210) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID55560210
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(F)c(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C22H22ClFN4O4/c1-30-16-4-2-15(3-5-16)22-25-20(32-26-22)13-27-8-10-28(11-9-27)21(29)14-31-17-6-7-19(24)18(23)12-17/h2-7,12H,8-11,13-14H2,1H3
InChIKeyLBLMZKHZNYXLLE-UHFFFAOYSA-N
XLogP3.26
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 155950338
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30462007
2-(4-chlorophenoxy)-1-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 53148652
2-(4-chlorophenyl)sulfonyl-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 24614338
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 39586227
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
2-(3-chloro-4-fluorophenoxy)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 134003303
N-[3-[2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616225
3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 37083852
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (CID 55560210) is 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is COc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(F)c(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is LBLMZKHZNYXLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-30-16-4-2-15(3-5-16)22-25-20(32-26-22)13-27-8-10-28(11-9-27)21(29)14-31-17-6-7-19(24)18(23)12-17/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 460.89 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).