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

C24H19BrF4N6O6 — CID 67436111

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1(c2ccccc2)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18BrFN6O4.C2HF3O2/c23-15-12-14(6-7-16(15)24)30-19(29-33-21(30)32)17-18(28-34-27-17)26-20(31)22(8-10-25-11-9-22)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,12,25H,8-11H2,(H,26,28,31);(H,6,7)
InChIKeyHEPOLRCPRCCJRT-UHFFFAOYSA-N
MW643.35 g/mol
LogP3.67
Rot. Bonds5

About N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-phenylpiperidine-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]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67436111) has the molecular formula C24H19BrF4N6O6 and a molecular weight of 643.35 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]-4-phenylpiperidine-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]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67436111
Molecular FormulaC24H19BrF4N6O6
Molecular Weight643.35 g/mol
Exact Mass642.05
IUPAC NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1(c2ccccc2)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18BrFN6O4.C2HF3O2/c23-15-12-14(6-7-16(15)24)30-19(29-33-21(30)32)17-18(28-34-27-17)26-20(31)22(8-10-25-11-9-22)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,12,25H,8-11H2,(H,26,28,31);(H,6,7)
InChIKeyHEPOLRCPRCCJRT-UHFFFAOYSA-N
XLogP3.67
TPSA165.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.35
LogP ≤ 53.67
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]-4-phenylpiperidine-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]-4-phenylpiperidine-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]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 67436111) is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-phenylpiperidine-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]-4-phenylpiperidine-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]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C1(c2ccccc2)CCNCC1.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]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HEPOLRCPRCCJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O4.C2HF3O2/c23-15-12-14(6-7-16(15)24)30-19(29-33-21(30)32)17-18(28-34-27-17)26-20(31)22(8-10-25-11-9-22)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-7,12,25H,8-11H2,(H,26,28,31);(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]-4-phenylpiperidine-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]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 643.35 g/mol, XLogP of 3.67, 5 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]-4-phenylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67436111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).