2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole

C22H21BrFN3O — CID 142315785

IUPAC2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(N2CCCCC2)c1
InChIInChI=1S/C22H21BrFN3O/c23-18-6-4-5-16(13-18)14-22-26-25-21(28-22)10-8-17-7-9-19(24)15-20(17)27-11-2-1-3-12-27/h4-10,13,15H,1-3,11-12,14H2/b10-8+
InChIKeyPMWBZWQCVVLOEB-CSKARUKUSA-N
MW442.33 g/mol
LogP5.72
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole

2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 142315785) has the molecular formula C22H21BrFN3O and a molecular weight of 442.33 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID142315785
Molecular FormulaC22H21BrFN3O
Molecular Weight442.33 g/mol
Exact Mass441.09
IUPAC Name2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(N2CCCCC2)c1
InChIInChI=1S/C22H21BrFN3O/c23-18-6-4-5-16(13-18)14-22-26-25-21(28-22)10-8-17-7-9-19(24)15-20(17)27-11-2-1-3-12-27/h4-10,13,15H,1-3,11-12,14H2/b10-8+
InChIKeyPMWBZWQCVVLOEB-CSKARUKUSA-N
XLogP5.72
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole (CID 142315785) is 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole is Fc1ccc(/C=C/c2nnc(Cc3cccc(Br)c3)o2)c(N2CCCCC2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is PMWBZWQCVVLOEB-CSKARUKUSA-N. The full InChI is InChI=1S/C22H21BrFN3O/c23-18-6-4-5-16(13-18)14-22-26-25-21(28-22)10-8-17-7-9-19(24)15-20(17)27-11-2-1-3-12-27/h4-10,13,15H,1-3,11-12,14H2/b10-8+.
What are the key properties of 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole?
2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 442.33 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142315785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).