2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol

C22H22F4N2O4 — CID 158956523

IUPAC2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
SMILESOCC(CO)CCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C22H22F4N2O4/c23-9-10-31-19-8-7-17(11-18(19)22(24,25)26)21-27-20(28-32-21)16-5-3-14(4-6-16)1-2-15(12-29)13-30/h3-8,11,15,29-30H,1-2,9-10,12-13H2
InChIKeyPYQATGSFULXAPG-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.30
Rot. Bonds10

About 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol

2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol (PubChem CID 158956523) has the molecular formula C22H22F4N2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
PubChem CID158956523
Molecular FormulaC22H22F4N2O4
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC Name2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
SMILESOCC(CO)CCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C22H22F4N2O4/c23-9-10-31-19-8-7-17(11-18(19)22(24,25)26)21-27-20(28-32-21)16-5-3-14(4-6-16)1-2-15(12-29)13-30/h3-8,11,15,29-30H,1-2,9-10,12-13H2
InChIKeyPYQATGSFULXAPG-UHFFFAOYSA-N
XLogP4.30
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol (CID 158956523) is 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol is OCC(CO)CCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is PYQATGSFULXAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4/c23-9-10-31-19-8-7-17(11-18(19)22(24,25)26)21-27-20(28-32-21)16-5-3-14(4-6-16)1-2-15(12-29)13-30/h3-8,11,15,29-30H,1-2,9-10,12-13H2.
What are the key properties of 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol?
2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 454.42 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 158956523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).