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

C18H15BrF4N6O6 — CID 67435475

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14BrFN6O4.C2HF3O2/c17-10-7-9(1-2-11(10)18)24-14(23-27-16(24)26)12-13(22-28-21-12)20-15(25)8-3-5-19-6-4-8;3-2(4,5)1(6)7/h1-2,7-8,19H,3-6H2,(H,20,22,25);(H,6,7)
InChIKeyDJYKHZVEIIUTMR-UHFFFAOYSA-N
MW567.25 g/mol
LogP2.35
Rot. Bonds4

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

N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67435475) has the molecular formula C18H15BrF4N6O6 and a molecular weight of 567.25 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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67435475
Molecular FormulaC18H15BrF4N6O6
Molecular Weight567.25 g/mol
Exact Mass566.02
IUPAC NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14BrFN6O4.C2HF3O2/c17-10-7-9(1-2-11(10)18)24-14(23-27-16(24)26)12-13(22-28-21-12)20-15(25)8-3-5-19-6-4-8;3-2(4,5)1(6)7/h1-2,7-8,19H,3-6H2,(H,20,22,25);(H,6,7)
InChIKeyDJYKHZVEIIUTMR-UHFFFAOYSA-N
XLogP2.35
TPSA165.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.25
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid 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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 67435475) is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCNCC1.O=C(O)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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DJYKHZVEIIUTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN6O4.C2HF3O2/c17-10-7-9(1-2-11(10)18)24-14(23-27-16(24)26)12-13(22-28-21-12)20-15(25)8-3-5-19-6-4-8;3-2(4,5)1(6)7/h1-2,7-8,19H,3-6H2,(H,20,22,25);(H,6,7).
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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 10 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]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67435475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).