4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline

C23H19ClF3N3O — CID 118013611

IUPAC4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCOc1nc2ccc(-c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N3O/c1-13-28-12-20(30(13)2)15-6-9-19-17(11-15)21(24)18(22(29-19)31-3)10-14-4-7-16(8-5-14)23(25,26)27/h4-9,11-12H,10H2,1-3H3
InChIKeyXWAHIXGWNCCPKW-UHFFFAOYSA-N
MW445.87 g/mol
LogP6.22
Rot. Bonds4

About 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline

4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (PubChem CID 118013611) has the molecular formula C23H19ClF3N3O and a molecular weight of 445.87 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.

Molecular Properties

Compound Name4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
PubChem CID118013611
Molecular FormulaC23H19ClF3N3O
Molecular Weight445.87 g/mol
Exact Mass445.12
IUPAC Name4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
SMILESCOc1nc2ccc(-c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N3O/c1-13-28-12-20(30(13)2)15-6-9-19-17(11-15)21(24)18(22(29-19)31-3)10-14-4-7-16(8-5-14)23(25,26)27/h4-9,11-12H,10H2,1-3H3
InChIKeyXWAHIXGWNCCPKW-UHFFFAOYSA-N
XLogP6.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.87
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The IUPAC name of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline (CID 118013611) is 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline.
What is the SMILES notation for 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The canonical SMILES for 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is COc1nc2ccc(-c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
The InChIKey is XWAHIXGWNCCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O/c1-13-28-12-20(30(13)2)15-6-9-19-17(11-15)21(24)18(22(29-19)31-3)10-14-4-7-16(8-5-14)23(25,26)27/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline?
4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline has a molecular weight of 445.87 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline is sourced from PubChem (CID 118013611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).