2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole

C21H25F3N2O2 — CID 56804142

IUPAC2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(C2(c3nnc(CC4CCCCC4)o3)CCOCC2)c1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)17-8-4-7-16(14-17)20(9-11-27-12-10-20)19-26-25-18(28-19)13-15-5-2-1-3-6-15/h4,7-8,14-15H,1-3,5-6,9-13H2
InChIKeyVOGJMJYCOQOBQJ-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.31
Rot. Bonds4

About 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole

2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole (PubChem CID 56804142) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole
PubChem CID56804142
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1cccc(C2(c3nnc(CC4CCCCC4)o3)CCOCC2)c1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)17-8-4-7-16(14-17)20(9-11-27-12-10-20)19-26-25-18(28-19)13-15-5-2-1-3-6-15/h4,7-8,14-15H,1-3,5-6,9-13H2
InChIKeyVOGJMJYCOQOBQJ-UHFFFAOYSA-N
XLogP5.31
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-Methyl-1,3,4-oxadiazol-2-yl)-3-(3-phenylphenyl)propanoic acid
CID 118533564
2-(Oxan-4-yl)-5-(4-phenylbutyl)-1,3,4-oxadiazole
CID 145961513
2-(Oxan-4-yl)-5-(3-phenylpropyl)-1,3,4-oxadiazole
CID 145963576
2-[(4-Fluorophenyl)methyl]-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
CID 56784760
2-[(2-Fluorophenyl)methyl]-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
CID 56784761
2-Cyclopropyl-5-[4-(3-fluorophenyl)oxan-4-yl]-1,3,4-oxadiazole
CID 56784944
2-Cyclopropyl-5-[4-(4-fluorophenyl)oxan-4-yl]-1,3,4-oxadiazole
CID 56784945
2-Ethyl-5-[4-(3-fluorophenyl)oxan-4-yl]-1,3,4-oxadiazole
CID 56784949
2-[4-(4-Fluorophenyl)oxan-4-yl]-5-(2-methylcyclopropyl)-1,3,4-oxadiazole
CID 56784988
2-(Cyclohexylmethyl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
CID 56803914
2-Phenyl-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole
CID 56804019
2-[(4-Fluorophenyl)methyl]-5-[4-(4-fluorophenyl)oxan-4-yl]-1,3,4-oxadiazole
CID 56804084

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole (CID 56804142) is 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole is FC(F)(F)c1cccc(C2(c3nnc(CC4CCCCC4)o3)CCOCC2)c1.
What is the InChIKey of 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole?
The InChIKey is VOGJMJYCOQOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)17-8-4-7-16(14-17)20(9-11-27-12-10-20)19-26-25-18(28-19)13-15-5-2-1-3-6-15/h4,7-8,14-15H,1-3,5-6,9-13H2.
What are the key properties of 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole?
2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole has a molecular weight of 394.44 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-5-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 56804142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).