5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C23H23F3N2O — CID 56948777

IUPAC5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)c1
InChIInChI=1S/C23H23F3N2O/c24-23(25,26)19-11-7-8-17(16-19)21-27-20(29-28-21)12-15-22(13-5-2-6-14-22)18-9-3-1-4-10-18/h1,3-4,7-11,16H,2,5-6,12-15H2
InChIKeyQEEBNTVAPQWKOQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP6.59
Rot. Bonds5

About 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 56948777) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID56948777
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)c1
InChIInChI=1S/C23H23F3N2O/c24-23(25,26)19-11-7-8-17(16-19)21-27-20(29-28-21)12-15-22(13-5-2-6-14-22)18-9-3-1-4-10-18/h1,3-4,7-11,16H,2,5-6,12-15H2
InChIKeyQEEBNTVAPQWKOQ-UHFFFAOYSA-N
XLogP6.59
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 56948777) is 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)c1.
What is the InChIKey of 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is QEEBNTVAPQWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c24-23(25,26)19-11-7-8-17(16-19)21-27-20(29-28-21)12-15-22(13-5-2-6-14-22)18-9-3-1-4-10-18/h1,3-4,7-11,16H,2,5-6,12-15H2.
What are the key properties of 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 400.44 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-phenylcyclohexyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56948777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).