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

C45H43Cl3F6N10O3 — CID 118022862

IUPAC[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[2,4-dichloro-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.Cc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnc(C)n2C)n1C
InChIInChI=1S/C23H23ClF3N5O2.C22H20Cl2F3N5O/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;1-11-28-9-17(31(11)3)22(33,18-10-29-12(2)32(18)4)13-5-6-16-14(7-13)19(23)15(20(24)30-16)8-21(25,26)27/h6-8,10-11,33H,9H2,1-5H3;5-7,9-10,33H,8H2,1-4H3
InChIKeyZTOXOIAIAOMLQF-UHFFFAOYSA-N
MW992.25 g/mol
LogP9.38
Rot. Bonds9

About [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[2,4-dichloro-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;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118022862) has the molecular formula C45H43Cl3F6N10O3 and a molecular weight of 992.25 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;[2,4-dichloro-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;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118022862
Molecular FormulaC45H43Cl3F6N10O3
Molecular Weight992.25 g/mol
Exact Mass990.25
IUPAC Name[4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[2,4-dichloro-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.Cc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnc(C)n2C)n1C
InChIInChI=1S/C23H23ClF3N5O2.C22H20Cl2F3N5O/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;1-11-28-9-17(31(11)3)22(33,18-10-29-12(2)32(18)4)13-5-6-16-14(7-13)19(23)15(20(24)30-16)8-21(25,26)27/h6-8,10-11,33H,9H2,1-5H3;5-7,9-10,33H,8H2,1-4H3
InChIKeyZTOXOIAIAOMLQF-UHFFFAOYSA-N
XLogP9.38
TPSA146.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.25
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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;[2,4-dichloro-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;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022862) is [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[2,4-dichloro-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;[2,4-dichloro-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;[2,4-dichloro-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.Cc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnc(C)n2C)n1C.
What is the InChIKey of [4-chloro-2-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is ZTOXOIAIAOMLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2.C22H20Cl2F3N5O/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;1-11-28-9-17(31(11)3)22(33,18-10-29-12(2)32(18)4)13-5-6-16-14(7-13)19(23)15(20(24)30-16)8-21(25,26)27/h6-8,10-11,33H,9H2,1-5H3;5-7,9-10,33H,8H2,1-4H3.
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;[2,4-dichloro-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;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 992.25 g/mol, XLogP of 9.38, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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;[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).