8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline

C26H16Cl2F3N3O — CID 57458724

IUPAC8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline
SMILESFC(F)(F)c1cc(COc2ccc(-c3cccc4cccnc34)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C26H16Cl2F3N3O/c27-21-7-2-8-22(28)25(21)34-18(14-23(33-34)26(29,30)31)15-35-19-11-9-16(10-12-19)20-6-1-4-17-5-3-13-32-24(17)20/h1-14H,15H2
InChIKeyVZEZPISPPHYWLI-UHFFFAOYSA-N
MW514.33 g/mol
LogP7.99
Rot. Bonds5

About 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline

8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline (PubChem CID 57458724) has the molecular formula C26H16Cl2F3N3O and a molecular weight of 514.33 g/mol. Its IUPAC name is 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline.

Molecular Properties

Compound Name8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline
PubChem CID57458724
Molecular FormulaC26H16Cl2F3N3O
Molecular Weight514.33 g/mol
Exact Mass513.06
IUPAC Name8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline
SMILESFC(F)(F)c1cc(COc2ccc(-c3cccc4cccnc34)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C26H16Cl2F3N3O/c27-21-7-2-8-22(28)25(21)34-18(14-23(33-34)26(29,30)31)15-35-19-11-9-16(10-12-19)20-6-1-4-17-5-3-13-32-24(17)20/h1-14H,15H2
InChIKeyVZEZPISPPHYWLI-UHFFFAOYSA-N
XLogP7.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.33
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline?
The IUPAC name of 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline (CID 57458724) is 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline.
What is the SMILES notation for 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline?
The canonical SMILES for 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline is FC(F)(F)c1cc(COc2ccc(-c3cccc4cccnc34)cc2)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline?
The InChIKey is VZEZPISPPHYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F3N3O/c27-21-7-2-8-22(28)25(21)34-18(14-23(33-34)26(29,30)31)15-35-19-11-9-16(10-12-19)20-6-1-4-17-5-3-13-32-24(17)20/h1-14H,15H2.
What are the key properties of 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline?
8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline has a molecular weight of 514.33 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]quinoline is sourced from PubChem (CID 57458724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).