5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol

C22H27F3N2O2 — CID 22591688

IUPAC5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol
SMILESCC(O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)o3)(CC1)CC2
InChIInChI=1S/C22H27F3N2O2/c1-15(28)5-4-8-20-9-12-21(13-10-20,14-11-20)19-27-26-18(29-19)16-6-2-3-7-17(16)22(23,24)25/h2-3,6-7,15,28H,4-5,8-14H2,1H3
InChIKeyIJONVYOXTLWJHQ-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.90
Rot. Bonds6

About 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol

5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol (PubChem CID 22591688) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol.

Molecular Properties

Compound Name5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol
PubChem CID22591688
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol
SMILESCC(O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)o3)(CC1)CC2
InChIInChI=1S/C22H27F3N2O2/c1-15(28)5-4-8-20-9-12-21(13-10-20,14-11-20)19-27-26-18(29-19)16-6-2-3-7-17(16)22(23,24)25/h2-3,6-7,15,28H,4-5,8-14H2,1H3
InChIKeyIJONVYOXTLWJHQ-UHFFFAOYSA-N
XLogP5.90
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol?
The IUPAC name of 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol (CID 22591688) is 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol.
What is the SMILES notation for 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol?
The canonical SMILES for 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol is CC(O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)o3)(CC1)CC2.
What is the InChIKey of 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol?
The InChIKey is IJONVYOXTLWJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-15(28)5-4-8-20-9-12-21(13-10-20,14-11-20)19-27-26-18(29-19)16-6-2-3-7-17(16)22(23,24)25/h2-3,6-7,15,28H,4-5,8-14H2,1H3.
What are the key properties of 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol?
5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol has a molecular weight of 408.46 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]pentan-2-ol is sourced from PubChem (CID 22591688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).