5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol

C22H29F3N2O2 — CID 70994715

IUPAC5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol
SMILESCC(O)CCCC1(C)CCC(C)(c2nnc(-c3ccccc3C(F)(F)F)o2)CC1
InChIInChI=1S/C22H29F3N2O2/c1-15(28)7-6-10-20(2)11-13-21(3,14-12-20)19-27-26-18(29-19)16-8-4-5-9-17(16)22(23,24)25/h4-5,8-9,15,28H,6-7,10-14H2,1-3H3
InChIKeyUHHKUUYVZNFUOD-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.14
Rot. Bonds6

About 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol

5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol (PubChem CID 70994715) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol.

Molecular Properties

Compound Name5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol
PubChem CID70994715
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol
SMILESCC(O)CCCC1(C)CCC(C)(c2nnc(-c3ccccc3C(F)(F)F)o2)CC1
InChIInChI=1S/C22H29F3N2O2/c1-15(28)7-6-10-20(2)11-13-21(3,14-12-20)19-27-26-18(29-19)16-8-4-5-9-17(16)22(23,24)25/h4-5,8-9,15,28H,6-7,10-14H2,1-3H3
InChIKeyUHHKUUYVZNFUOD-UHFFFAOYSA-N
XLogP6.14
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol?
The IUPAC name of 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol (CID 70994715) is 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol.
What is the SMILES notation for 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol?
The canonical SMILES for 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol is CC(O)CCCC1(C)CCC(C)(c2nnc(-c3ccccc3C(F)(F)F)o2)CC1.
What is the InChIKey of 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol?
The InChIKey is UHHKUUYVZNFUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-15(28)7-6-10-20(2)11-13-21(3,14-12-20)19-27-26-18(29-19)16-8-4-5-9-17(16)22(23,24)25/h4-5,8-9,15,28H,6-7,10-14H2,1-3H3.
What are the key properties of 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol?
5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol has a molecular weight of 410.48 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,4-dimethyl-4-[5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]pentan-2-ol is sourced from PubChem (CID 70994715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).