N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide

C12H4BrF4N5O4 — CID 58755133

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C12H4BrF4N5O4/c13-5-3-4(1-2-6(5)14)22-9(21-25-11(22)24)7-8(20-26-19-7)18-10(23)12(15,16)17/h1-3H,(H,18,20,23)
InChIKeyKBMUEQGVDODCPL-UHFFFAOYSA-N
MW438.09 g/mol
LogP2.28
Rot. Bonds3

About N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide

N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 58755133) has the molecular formula C12H4BrF4N5O4 and a molecular weight of 438.09 g/mol. Its IUPAC name is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID58755133
Molecular FormulaC12H4BrF4N5O4
Molecular Weight438.09 g/mol
Exact Mass436.94
IUPAC NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C12H4BrF4N5O4/c13-5-3-4(1-2-6(5)14)22-9(21-25-11(22)24)7-8(20-26-19-7)18-10(23)12(15,16)17/h1-3H,(H,18,20,23)
InChIKeyKBMUEQGVDODCPL-UHFFFAOYSA-N
XLogP2.28
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.09
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide (CID 58755133) is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(F)(F)F.
What is the InChIKey of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KBMUEQGVDODCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrF4N5O4/c13-5-3-4(1-2-6(5)14)22-9(21-25-11(22)24)7-8(20-26-19-7)18-10(23)12(15,16)17/h1-3H,(H,18,20,23).
What are the key properties of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide?
N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 438.09 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58755133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).