1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C21H20BrFN4O2 — CID 26384049

IUPAC1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)c(F)c1
InChIInChI=1S/C21H20BrFN4O2/c1-14(28)15-5-6-19(18(23)12-15)27-9-7-26(8-10-27)13-20-24-21(25-29-20)16-3-2-4-17(22)11-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHZUQKQHPFZLKDR-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.16
Rot. Bonds5

About 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 26384049) has the molecular formula C21H20BrFN4O2 and a molecular weight of 459.32 g/mol. Its IUPAC name is 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID26384049
Molecular FormulaC21H20BrFN4O2
Molecular Weight459.32 g/mol
Exact Mass458.08
IUPAC Name1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)c(F)c1
InChIInChI=1S/C21H20BrFN4O2/c1-14(28)15-5-6-19(18(23)12-15)27-9-7-26(8-10-27)13-20-24-21(25-29-20)16-3-2-4-17(22)11-16/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHZUQKQHPFZLKDR-UHFFFAOYSA-N
XLogP4.16
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 51271733
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308
1-[4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18131468
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 38146231
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 34908079
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-tert-butylpiperidine-4-carboxamide
CID 38145803
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 38146026
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 26384049) is 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is HZUQKQHPFZLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O2/c1-14(28)15-5-6-19(18(23)12-15)27-9-7-26(8-10-27)13-20-24-21(25-29-20)16-3-2-4-17(22)11-16/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 459.32 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 26384049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).