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

C22H21BrF3N3O4 — CID 144580672

IUPACN-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane
SMILESCC.CC(NC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C20H15BrF3N3O4.C2H6/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;1-2/h2-9,11H,10H2,1H3,(H,25,29);1-2H3
InChIKeyULQWBMLGADJIPJ-UHFFFAOYSA-N
MW528.33 g/mol
LogP5.35
Rot. Bonds7

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

N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane (PubChem CID 144580672) has the molecular formula C22H21BrF3N3O4 and a molecular weight of 528.33 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane
PubChem CID144580672
Molecular FormulaC22H21BrF3N3O4
Molecular Weight528.33 g/mol
Exact Mass527.07
IUPAC NameN-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane
SMILESCC.CC(NC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C20H15BrF3N3O4.C2H6/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;1-2/h2-9,11H,10H2,1H3,(H,25,29);1-2H3
InChIKeyULQWBMLGADJIPJ-UHFFFAOYSA-N
XLogP5.35
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.33
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;ethane?
The IUPAC name of N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane (CID 144580672) is N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane.
What is the SMILES notation for N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane?
The canonical SMILES for N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane is CC.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;ethane?
The InChIKey is ULQWBMLGADJIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O4.C2H6/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;1-2/h2-9,11H,10H2,1H3,(H,25,29);1-2H3.
What are the key properties of N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane?
N-[4-(3-bromophenyl)-3-oxobutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide;ethane has a molecular weight of 528.33 g/mol, XLogP of 5.35, 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;ethane is sourced from PubChem (CID 144580672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).