3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C20H18BrF3N4O3S — CID 42692231

IUPAC3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2noc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H18BrF3N4O3S/c21-16-4-6-17(7-5-16)32(29,30)28-10-8-27(9-11-28)13-18-25-19(31-26-18)14-2-1-3-15(12-14)20(22,23)24/h1-7,12H,8-11,13H2
InChIKeyZKWYTUITXPZZLO-UHFFFAOYSA-N
MW531.35 g/mol
LogP4.02
Rot. Bonds5

About 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 42692231) has the molecular formula C20H18BrF3N4O3S and a molecular weight of 531.35 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID42692231
Molecular FormulaC20H18BrF3N4O3S
Molecular Weight531.35 g/mol
Exact Mass530.02
IUPAC Name3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2noc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H18BrF3N4O3S/c21-16-4-6-17(7-5-16)32(29,30)28-10-8-27(9-11-28)13-18-25-19(31-26-18)14-2-1-3-15(12-14)20(22,23)24/h1-7,12H,8-11,13H2
InChIKeyZKWYTUITXPZZLO-UHFFFAOYSA-N
XLogP4.02
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 112804232
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
5-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55487592
5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134036376
1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
CID 22064257
3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 167810623
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 18231474

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 42692231) is 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2noc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is ZKWYTUITXPZZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N4O3S/c21-16-4-6-17(7-5-16)32(29,30)28-10-8-27(9-11-28)13-18-25-19(31-26-18)14-2-1-3-15(12-14)20(22,23)24/h1-7,12H,8-11,13H2.
What are the key properties of 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 531.35 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42692231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).