3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C18H13BrF3N3O2 — CID 100759554

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3N3O2/c19-13-6-4-11(5-7-13)17-24-16(27-25-17)9-8-15(26)23-14-3-1-2-12(10-14)18(20,21)22/h1-7,10H,8-9H2,(H,23,26)
InChIKeyVTOFUHKRQFGDCF-UHFFFAOYSA-N
MW440.22 g/mol
LogP5.09
Rot. Bonds5

About 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 100759554) has the molecular formula C18H13BrF3N3O2 and a molecular weight of 440.22 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID100759554
Molecular FormulaC18H13BrF3N3O2
Molecular Weight440.22 g/mol
Exact Mass439.01
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13BrF3N3O2/c19-13-6-4-11(5-7-13)17-24-16(27-25-17)9-8-15(26)23-14-3-1-2-12(10-14)18(20,21)22/h1-7,10H,8-9H2,(H,23,26)
InChIKeyVTOFUHKRQFGDCF-UHFFFAOYSA-N
XLogP5.09
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.22
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 24949375
4-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 100759667
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756022
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)propanamide
CID 100759437
N-(3-bromophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 99773154
N-(3-bromophenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100754735
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)propanamide
CID 100759410
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenoxyphenyl)propanamide
CID 100759603
N-(3-chlorophenyl)-3-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 137026775
N-[3,5-bis(trifluoromethyl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 26689322
N-benzhydryl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756426
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 100759554) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCc1nc(-c2ccc(Br)cc2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VTOFUHKRQFGDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O2/c19-13-6-4-11(5-7-13)17-24-16(27-25-17)9-8-15(26)23-14-3-1-2-12(10-14)18(20,21)22/h1-7,10H,8-9H2,(H,23,26).
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 440.22 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 100759554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).