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

C16H14BrFN6O4 — CID 67435476

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCNCC1
InChIInChI=1S/C16H14BrFN6O4/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/h1-2,7-8,19H,3-6H2,(H,20,22,25)
InChIKeyZEQIDQXXYXPEKT-UHFFFAOYSA-N
MW453.23 g/mol
LogP1.72
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

N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide (PubChem CID 67435476) has the molecular formula C16H14BrFN6O4 and a molecular weight of 453.23 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.

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
PubChem CID67435476
Molecular FormulaC16H14BrFN6O4
Molecular Weight453.23 g/mol
Exact Mass452.02
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
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCNCC1
InChIInChI=1S/C16H14BrFN6O4/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/h1-2,7-8,19H,3-6H2,(H,20,22,25)
InChIKeyZEQIDQXXYXPEKT-UHFFFAOYSA-N
XLogP1.72
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
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 (CID 67435476) 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.
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?
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 is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1CCNCC1.
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?
The InChIKey is ZEQIDQXXYXPEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN6O4/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/h1-2,7-8,19H,3-6H2,(H,20,22,25).
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?
N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]piperidine-4-carboxamide has a molecular weight of 453.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 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]piperidine-4-carboxamide is sourced from PubChem (CID 67435476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).