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

C21H20BrF3N4O2 — CID 30872121

IUPAC2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(CN2CCN(Cc3nnc(-c4ccccc4Br)o3)CC2)cc1
InChIInChI=1S/C21H20BrF3N4O2/c22-18-4-2-1-3-17(18)20-27-26-19(30-20)14-29-11-9-28(10-12-29)13-15-5-7-16(8-6-15)31-21(23,24)25/h1-8H,9-14H2
InChIKeyJTMCWRGLXJVXBX-UHFFFAOYSA-N
MW497.32 g/mol
LogP4.72
Rot. Bonds6

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

2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 30872121) has the molecular formula C21H20BrF3N4O2 and a molecular weight of 497.32 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID30872121
Molecular FormulaC21H20BrF3N4O2
Molecular Weight497.32 g/mol
Exact Mass496.07
IUPAC Name2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(CN2CCN(Cc3nnc(-c4ccccc4Br)o3)CC2)cc1
InChIInChI=1S/C21H20BrF3N4O2/c22-18-4-2-1-3-17(18)20-27-26-19(30-20)14-29-11-9-28(10-12-29)13-15-5-7-16(8-6-15)31-21(23,24)25/h1-8H,9-14H2
InChIKeyJTMCWRGLXJVXBX-UHFFFAOYSA-N
XLogP4.72
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromophenyl)-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643063
1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30807595
2-(2-chlorophenyl)-5-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 30727885
2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 65449579
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
CID 51078356
2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30666212
2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 37067559
2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34921988
[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 30803824
2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 46595701
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 46614404

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 30872121) is 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole is FC(F)(F)Oc1ccc(CN2CCN(Cc3nnc(-c4ccccc4Br)o3)CC2)cc1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is JTMCWRGLXJVXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O2/c22-18-4-2-1-3-17(18)20-27-26-19(30-20)14-29-11-9-28(10-12-29)13-15-5-7-16(8-6-15)31-21(23,24)25/h1-8H,9-14H2.
What are the key properties of 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 497.32 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 30872121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).