N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

C20H15BrF3N3O4 — CID 86711479

IUPACN-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(NC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C20H15BrF3N3O4/c1-11(16(28)10-12-3-2-4-14(21)9-12)25-18(29)19-26-17(27-31-19)13-5-7-15(8-6-13)30-20(22,23)24/h2-9,11H,10H2,1H3,(H,25,29)
InChIKeyXOAXQPLBXFNURZ-UHFFFAOYSA-N
MW498.26 g/mol
LogP4.33
Rot. Bonds7

About N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 86711479) has the molecular formula C20H15BrF3N3O4 and a molecular weight of 498.26 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID86711479
Molecular FormulaC20H15BrF3N3O4
Molecular Weight498.26 g/mol
Exact Mass497.02
IUPAC NameN-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(NC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C20H15BrF3N3O4/c1-11(16(28)10-12-3-2-4-14(21)9-12)25-18(29)19-26-17(27-31-19)13-5-7-15(8-6-13)30-20(22,23)24/h2-9,11H,10H2,1H3,(H,25,29)
InChIKeyXOAXQPLBXFNURZ-UHFFFAOYSA-N
XLogP4.33
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane
CID 144580672
N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 90059572
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083214
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
3-fluoro-N-[(1S)-2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 122581882
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
CID 46460562
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[4-(trifluoromethoxy)anilino]propan-2-yl]amino]propan-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 91340434
N-[(2-chlorophenyl)methylideneamino]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 2744636
N-[(1R)-1-phenylethyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 51815176
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 86711479) is N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is CC(NC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C(=O)Cc1cccc(Br)c1.
What is the InChIKey of N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XOAXQPLBXFNURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O4/c1-11(16(28)10-12-3-2-4-14(21)9-12)25-18(29)19-26-17(27-31-19)13-5-7-15(8-6-13)30-20(22,23)24/h2-9,11H,10H2,1H3,(H,25,29).
What are the key properties of N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 498.26 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 86711479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).