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

C26H23Cl2FN4O — CID 22432872

IUPAC2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(C(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C26H23Cl2FN4O/c1-17-6-9-19(27)16-23(17)32-12-14-33(15-13-32)24(18-7-10-20(29)11-8-18)26-31-30-25(34-26)21-4-2-3-5-22(21)28/h2-11,16,24H,12-15H2,1H3
InChIKeyBCNLVSJQTFWDJU-UHFFFAOYSA-N
MW497.40 g/mol
LogP6.40
Rot. Bonds5

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

2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 22432872) has the molecular formula C26H23Cl2FN4O and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
PubChem CID22432872
Molecular FormulaC26H23Cl2FN4O
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC Name2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
SMILESCc1ccc(Cl)cc1N1CCN(C(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C26H23Cl2FN4O/c1-17-6-9-19(27)16-23(17)32-12-14-33(15-13-32)24(18-7-10-20(29)11-8-18)26-31-30-25(34-26)21-4-2-3-5-22(21)28/h2-11,16,24H,12-15H2,1H3
InChIKeyBCNLVSJQTFWDJU-UHFFFAOYSA-N
XLogP6.40
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 56.40
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-(2-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole (CID 22432872) is 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole is Cc1ccc(Cl)cc1N1CCN(C(c2ccc(F)cc2)c2nnc(-c3ccccc3Cl)o2)CC1.
What is the InChIKey of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is BCNLVSJQTFWDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O/c1-17-6-9-19(27)16-23(17)32-12-14-33(15-13-32)24(18-7-10-20(29)11-8-18)26-31-30-25(34-26)21-4-2-3-5-22(21)28/h2-11,16,24H,12-15H2,1H3.
What are the key properties of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole?
2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 497.40 g/mol, XLogP of 6.40, 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-(2-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 22432872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).