3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H20ClFN4O — CID 26406650

IUPAC3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccccc1N1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1
InChIInChI=1S/C20H20ClFN4O/c21-16-6-2-1-5-15(16)13-19-23-20(27-24-19)14-25-9-11-26(12-10-25)18-8-4-3-7-17(18)22/h1-8H,9-14H2
InChIKeyZKSDJGBWCPJDHW-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.78
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 26406650) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID26406650
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccccc1N1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1
InChIInChI=1S/C20H20ClFN4O/c21-16-6-2-1-5-15(16)13-19-23-20(27-24-19)14-25-9-11-26(12-10-25)18-8-4-3-7-17(18)22/h1-8H,9-14H2
InChIKeyZKSDJGBWCPJDHW-UHFFFAOYSA-N
XLogP3.78
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 26406650) is 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Fc1ccccc1N1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ZKSDJGBWCPJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c21-16-6-2-1-5-15(16)13-19-23-20(27-24-19)14-25-9-11-26(12-10-25)18-8-4-3-7-17(18)22/h1-8H,9-14H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 386.86 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 26406650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).