[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C18H13BrF4N6O6 — CID 67435478

IUPAC[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H13BrF4N6O6/c19-10-7-9(1-2-11(10)20)29-14(27-33-17(29)32)12-13(26-35-25-12)24-15(30)8-3-5-28(6-4-8)34-16(31)18(21,22)23/h1-2,7-8H,3-6H2,(H,24,26,30)
InChIKeyAOKOQGLCVVRTDT-UHFFFAOYSA-N
MW565.23 g/mol
LogP2.45
Rot. Bonds5

About [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67435478) has the molecular formula C18H13BrF4N6O6 and a molecular weight of 565.23 g/mol. Its IUPAC name is [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67435478
Molecular FormulaC18H13BrF4N6O6
Molecular Weight565.23 g/mol
Exact Mass564.00
IUPAC Name[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H13BrF4N6O6/c19-10-7-9(1-2-11(10)20)29-14(27-33-17(29)32)12-13(26-35-25-12)24-15(30)8-3-5-28(6-4-8)34-16(31)18(21,22)23/h1-2,7-8H,3-6H2,(H,24,26,30)
InChIKeyAOKOQGLCVVRTDT-UHFFFAOYSA-N
XLogP2.45
TPSA145.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67435478) is [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is AOKOQGLCVVRTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4N6O6/c19-10-7-9(1-2-11(10)20)29-14(27-33-17(29)32)12-13(26-35-25-12)24-15(30)8-3-5-28(6-4-8)34-16(31)18(21,22)23/h1-2,7-8H,3-6H2,(H,24,26,30).
What are the key properties of [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 565.23 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67435478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).