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

C23H18Cl2F3N3O2 — CID 118022713

IUPAC[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1CC(F)(F)F
InChIInChI=1S/C23H18Cl2F3N3O2/c1-31-12-29-11-19(31)23(32,13-3-6-15(24)7-4-13)14-5-8-18-16(9-14)20(25)17(10-22(26,27)28)21(30-18)33-2/h3-9,11-12,32H,10H2,1-2H3
InChIKeyCSIUQRAQUIAJAP-UHFFFAOYSA-N
MW496.32 g/mol
LogP5.67
Rot. Bonds5

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

[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 118022713) has the molecular formula C23H18Cl2F3N3O2 and a molecular weight of 496.32 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID118022713
Molecular FormulaC23H18Cl2F3N3O2
Molecular Weight496.32 g/mol
Exact Mass495.07
IUPAC Name[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1CC(F)(F)F
InChIInChI=1S/C23H18Cl2F3N3O2/c1-31-12-29-11-19(31)23(32,13-3-6-15(24)7-4-13)14-5-8-18-16(9-14)20(25)17(10-22(26,27)28)21(30-18)33-2/h3-9,11-12,32H,10H2,1-2H3
InChIKeyCSIUQRAQUIAJAP-UHFFFAOYSA-N
XLogP5.67
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 118022713) is [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1CC(F)(F)F.
What is the InChIKey of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is CSIUQRAQUIAJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3O2/c1-31-12-29-11-19(31)23(32,13-3-6-15(24)7-4-13)14-5-8-18-16(9-14)20(25)17(10-22(26,27)28)21(30-18)33-2/h3-9,11-12,32H,10H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 496.32 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 118022713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).