3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole

C22H22ClFN2O — CID 41353965

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole
SMILESFc1cccc(Cl)c1Cc1noc([C@@H](c2ccccc2)C2CCCCC2)n1
InChIInChI=1S/C22H22ClFN2O/c23-18-12-7-13-19(24)17(18)14-20-25-22(27-26-20)21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1,3-4,7-9,12-13,16,21H,2,5-6,10-11,14H2/t21-/m0/s1
InChIKeyLHLVMFWKTLXGNK-NRFANRHFSA-N
MW384.88 g/mol
LogP6.17
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole (PubChem CID 41353965) has the molecular formula C22H22ClFN2O and a molecular weight of 384.88 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole
PubChem CID41353965
Molecular FormulaC22H22ClFN2O
Molecular Weight384.88 g/mol
Exact Mass384.14
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole
SMILESFc1cccc(Cl)c1Cc1noc([C@@H](c2ccccc2)C2CCCCC2)n1
InChIInChI=1S/C22H22ClFN2O/c23-18-12-7-13-19(24)17(18)14-20-25-22(27-26-20)21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1,3-4,7-9,12-13,16,21H,2,5-6,10-11,14H2/t21-/m0/s1
InChIKeyLHLVMFWKTLXGNK-NRFANRHFSA-N
XLogP6.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104880512
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63350444
3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 63024375
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914918
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536
3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63021786
5-[(S)-cyclopropyl(phenyl)methyl]-3-[[(S)-methylsulfinyl]methyl]-1,2,4-oxadiazole
CID 125137894
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
(1R)-1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901558
4-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 63024030
3-[(2-chloro-6-fluorophenyl)methyl]-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,4-oxadiazole
CID 56854202

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole (CID 41353965) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole is Fc1cccc(Cl)c1Cc1noc([C@@H](c2ccccc2)C2CCCCC2)n1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is LHLVMFWKTLXGNK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClFN2O/c23-18-12-7-13-19(24)17(18)14-20-25-22(27-26-20)21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1,3-4,7-9,12-13,16,21H,2,5-6,10-11,14H2/t21-/m0/s1.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole?
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 384.88 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 41353965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).