[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C23H23ClF3N5O2 — CID 118022864

IUPAC[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CC(F)(F)F
InChIInChI=1S/C23H23ClF3N5O2/c1-12-28-10-18(31(12)3)23(33,19-11-29-13(2)32(19)4)14-6-7-17-15(8-14)20(24)16(9-22(25,26)27)21(30-17)34-5/h6-8,10-11,33H,9H2,1-5H3
InChIKeyXTSBNHIUGLZDAA-UHFFFAOYSA-N
MW493.92 g/mol
LogP4.37
Rot. Bonds5

About [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118022864) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118022864
Molecular FormulaC23H23ClF3N5O2
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC Name[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CC(F)(F)F
InChIInChI=1S/C23H23ClF3N5O2/c1-12-28-10-18(31(12)3)23(33,19-11-29-13(2)32(19)4)14-6-7-17-15(8-14)20(24)16(9-22(25,26)27)21(30-17)34-5/h6-8,10-11,33H,9H2,1-5H3
InChIKeyXTSBNHIUGLZDAA-UHFFFAOYSA-N
XLogP4.37
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022864) is [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CC(F)(F)F.
What is the InChIKey of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is XTSBNHIUGLZDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-12-28-10-18(31(12)3)23(33,19-11-29-13(2)32(19)4)14-6-7-17-15(8-14)20(24)16(9-22(25,26)27)21(30-17)34-5/h6-8,10-11,33H,9H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 493.92 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).