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

C18H13BrF4N6O5 — CID 58755137

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H13BrF4N6O5/c19-10-7-9(1-2-11(10)20)29-14(27-33-17(29)32)12-13(26-34-25-12)24-15(30)8-3-5-28(6-4-8)16(31)18(21,22)23/h1-2,7-8H,3-6H2,(H,24,26,30)
InChIKeyCFDAWMHMXPLAKU-UHFFFAOYSA-N
MW549.24 g/mol
LogP2.52
Rot. Bonds4

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

N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 58755137) has the molecular formula C18H13BrF4N6O5 and a molecular weight of 549.24 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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
PubChem CID58755137
Molecular FormulaC18H13BrF4N6O5
Molecular Weight549.24 g/mol
Exact Mass548.01
IUPAC NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H13BrF4N6O5/c19-10-7-9(1-2-11(10)20)29-14(27-33-17(29)32)12-13(26-34-25-12)24-15(30)8-3-5-28(6-4-8)16(31)18(21,22)23/h1-2,7-8H,3-6H2,(H,24,26,30)
InChIKeyCFDAWMHMXPLAKU-UHFFFAOYSA-N
XLogP2.52
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide 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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 58755137) is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.
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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCN(C(=O)C(F)(F)F)CC1.
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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The InChIKey is CFDAWMHMXPLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4N6O5/c19-10-7-9(1-2-11(10)20)29-14(27-33-17(29)32)12-13(26-34-25-12)24-15(30)8-3-5-28(6-4-8)16(31)18(21,22)23/h1-2,7-8H,3-6H2,(H,24,26,30).
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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 549.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 58755137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).