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

C26H24ClFN4O — CID 15990008

IUPAC2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(C(c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C26H24ClFN4O/c1-18-7-10-21(27)17-23(18)31-13-15-32(16-14-31)24(19-8-11-22(28)12-9-19)26-30-29-25(33-26)20-5-3-2-4-6-20/h2-12,17,24H,13-16H2,1H3
InChIKeyRJHKHWUIHVCMEY-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.75
Rot. Bonds5

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

2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 15990008) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID15990008
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC Name2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(C(c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C26H24ClFN4O/c1-18-7-10-21(27)17-23(18)31-13-15-32(16-14-31)24(19-8-11-22(28)12-9-19)26-30-29-25(33-26)20-5-3-2-4-6-20/h2-12,17,24H,13-16H2,1H3
InChIKeyRJHKHWUIHVCMEY-UHFFFAOYSA-N
XLogP5.75
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 15990008) is 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is Cc1ccc(Cl)cc1N1CCN(C(c2ccc(F)cc2)c2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is RJHKHWUIHVCMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c1-18-7-10-21(27)17-23(18)31-13-15-32(16-14-31)24(19-8-11-22(28)12-9-19)26-30-29-25(33-26)20-5-3-2-4-6-20/h2-12,17,24H,13-16H2,1H3.
What are the key properties of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 462.96 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 15990008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).