3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole

C23H24ClFN2O — CID 91444243

IUPAC3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole
SMILESFc1ccccc1C1CCC(CCc2nc(Cc3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C23H24ClFN2O/c24-19-12-7-17(8-13-19)15-22-26-23(28-27-22)14-9-16-5-10-18(11-6-16)20-3-1-2-4-21(20)25/h1-4,7-8,12-13,16,18H,5-6,9-11,14-15H2
InChIKeyKXCPUVMHMPENIU-UHFFFAOYSA-N
MW398.91 g/mol
LogP6.36
Rot. Bonds6

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

3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole (PubChem CID 91444243) has the molecular formula C23H24ClFN2O and a molecular weight of 398.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole
PubChem CID91444243
Molecular FormulaC23H24ClFN2O
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole
SMILESFc1ccccc1C1CCC(CCc2nc(Cc3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C23H24ClFN2O/c24-19-12-7-17(8-13-19)15-22-26-23(28-27-22)14-9-16-5-10-18(11-6-16)20-3-1-2-4-21(20)25/h1-4,7-8,12-13,16,18H,5-6,9-11,14-15H2
InChIKeyKXCPUVMHMPENIU-UHFFFAOYSA-N
XLogP6.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole (CID 91444243) is 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole is Fc1ccccc1C1CCC(CCc2nc(Cc3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is KXCPUVMHMPENIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O/c24-19-12-7-17(8-13-19)15-22-26-23(28-27-22)14-9-16-5-10-18(11-6-16)20-3-1-2-4-21(20)25/h1-4,7-8,12-13,16,18H,5-6,9-11,14-15H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole?
3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 398.91 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[2-[4-(2-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91444243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).