4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline

C24H20F3N3O — CID 4682162

IUPAC4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline
SMILESCc1cc(C)nc(OC(Cc2ccnc3ccccc23)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H20F3N3O/c1-15-12-16(2)30-23(29-15)31-22(18-6-5-7-19(13-18)24(25,26)27)14-17-10-11-28-21-9-4-3-8-20(17)21/h3-13,22H,14H2,1-2H3
InChIKeyRALKOSKJIBTXHA-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.02
Rot. Bonds5

About 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline

4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline (PubChem CID 4682162) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline.

Molecular Properties

Compound Name4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline
PubChem CID4682162
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline
SMILESCc1cc(C)nc(OC(Cc2ccnc3ccccc23)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H20F3N3O/c1-15-12-16(2)30-23(29-15)31-22(18-6-5-7-19(13-18)24(25,26)27)14-17-10-11-28-21-9-4-3-8-20(17)21/h3-13,22H,14H2,1-2H3
InChIKeyRALKOSKJIBTXHA-UHFFFAOYSA-N
XLogP6.02
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline?
The IUPAC name of 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline (CID 4682162) is 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline.
What is the SMILES notation for 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline?
The canonical SMILES for 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline is Cc1cc(C)nc(OC(Cc2ccnc3ccccc23)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline?
The InChIKey is RALKOSKJIBTXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-15-12-16(2)30-23(29-15)31-22(18-6-5-7-19(13-18)24(25,26)27)14-17-10-11-28-21-9-4-3-8-20(17)21/h3-13,22H,14H2,1-2H3.
What are the key properties of 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline?
4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline has a molecular weight of 423.44 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]ethyl]quinoline is sourced from PubChem (CID 4682162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).