5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C25H17F3N4O3 — CID 53476405

IUPAC5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc2c(Oc3ccc(-c4nnc(Nc5cccc(C(F)(F)F)c5)o4)cc3)ccnc2c1
InChIInChI=1S/C25H17F3N4O3/c1-33-19-9-10-20-21(14-19)29-12-11-22(20)34-18-7-5-15(6-8-18)23-31-32-24(35-23)30-17-4-2-3-16(13-17)25(26,27)28/h2-14H,1H3,(H,30,32)
InChIKeyUFLQTJYYGRRGPI-UHFFFAOYSA-N
MW478.43 g/mol
LogP6.85
Rot. Bonds6

About 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 53476405) has the molecular formula C25H17F3N4O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID53476405
Molecular FormulaC25H17F3N4O3
Molecular Weight478.43 g/mol
Exact Mass478.13
IUPAC Name5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc2c(Oc3ccc(-c4nnc(Nc5cccc(C(F)(F)F)c5)o4)cc3)ccnc2c1
InChIInChI=1S/C25H17F3N4O3/c1-33-19-9-10-20-21(14-19)29-12-11-22(20)34-18-7-5-15(6-8-18)23-31-32-24(35-23)30-17-4-2-3-16(13-17)25(26,27)28/h2-14H,1H3,(H,30,32)
InChIKeyUFLQTJYYGRRGPI-UHFFFAOYSA-N
XLogP6.85
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 53476405) is 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is COc1ccc2c(Oc3ccc(-c4nnc(Nc5cccc(C(F)(F)F)c5)o4)cc3)ccnc2c1.
What is the InChIKey of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is UFLQTJYYGRRGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3/c1-33-19-9-10-20-21(14-19)29-12-11-22(20)34-18-7-5-15(6-8-18)23-31-32-24(35-23)30-17-4-2-3-16(13-17)25(26,27)28/h2-14H,1H3,(H,30,32).
What are the key properties of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 478.43 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 53476405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).