5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C17H22BrFN4O — CID 171704371

IUPAC5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCN(Cc3cccc(Br)c3F)CC2)n1
InChIInChI=1S/C17H22BrFN4O/c1-12(2)17-20-15(24-21-17)11-23-8-6-22(7-9-23)10-13-4-3-5-14(18)16(13)19/h3-5,12H,6-11H2,1-2H3
InChIKeyBJXBGJPQUWKUGR-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.41
Rot. Bonds5

About 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 171704371) has the molecular formula C17H22BrFN4O and a molecular weight of 397.29 g/mol. Its IUPAC name is 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID171704371
Molecular FormulaC17H22BrFN4O
Molecular Weight397.29 g/mol
Exact Mass396.10
IUPAC Name5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCN(Cc3cccc(Br)c3F)CC2)n1
InChIInChI=1S/C17H22BrFN4O/c1-12(2)17-20-15(24-21-17)11-23-8-6-22(7-9-23)10-13-4-3-5-14(18)16(13)19/h3-5,12H,6-11H2,1-2H3
InChIKeyBJXBGJPQUWKUGR-UHFFFAOYSA-N
XLogP3.41
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 171704371) is 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CN2CCN(Cc3cccc(Br)c3F)CC2)n1.
What is the InChIKey of 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is BJXBGJPQUWKUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN4O/c1-12(2)17-20-15(24-21-17)11-23-8-6-22(7-9-23)10-13-4-3-5-14(18)16(13)19/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 397.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 171704371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).