2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole

C21H18BrF3N6O3 — CID 166200556

IUPAC2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CN3CCN(Cc4nnc(-c5ccc(Br)o5)o4)CC3)n2)c1
InChIInChI=1S/C21H18BrF3N6O3/c22-16-5-4-15(32-16)20-28-27-18(33-20)12-31-8-6-30(7-9-31)11-17-26-19(29-34-17)13-2-1-3-14(10-13)21(23,24)25/h1-5,10H,6-9,11-12H2
InChIKeySDLPNDSJNQRRGQ-UHFFFAOYSA-N
MW539.31 g/mol
LogP4.48
Rot. Bonds6

About 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole

2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 166200556) has the molecular formula C21H18BrF3N6O3 and a molecular weight of 539.31 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID166200556
Molecular FormulaC21H18BrF3N6O3
Molecular Weight539.31 g/mol
Exact Mass538.06
IUPAC Name2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CN3CCN(Cc4nnc(-c5ccc(Br)o5)o4)CC3)n2)c1
InChIInChI=1S/C21H18BrF3N6O3/c22-16-5-4-15(32-16)20-28-27-18(33-20)12-31-8-6-30(7-9-31)11-17-26-19(29-34-17)13-2-1-3-14(10-13)21(23,24)25/h1-5,10H,6-9,11-12H2
InChIKeySDLPNDSJNQRRGQ-UHFFFAOYSA-N
XLogP4.48
TPSA97.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
(5-phenyl-1,2-oxazol-3-yl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134042390
5-[(4-quinoxalin-2-ylpiperazin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 52555417
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46689292
5-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55487592
(4-hydroxyphenyl)-[1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 86919414
(2S)-2-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30138548
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 166200556) is 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(CN3CCN(Cc4nnc(-c5ccc(Br)o5)o4)CC3)n2)c1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is SDLPNDSJNQRRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N6O3/c22-16-5-4-15(32-16)20-28-27-18(33-20)12-31-8-6-30(7-9-31)11-17-26-19(29-34-17)13-2-1-3-14(10-13)21(23,24)25/h1-5,10H,6-9,11-12H2.
What are the key properties of 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 539.31 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-5-[[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 166200556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).