[4-(azetidin-1-yl)-2-chloro-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

C47H46Cl3F6N11O2 — CID 118022894

IUPAC[4-(azetidin-1-yl)-2-chloro-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
SMILESCc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnc(C)n2C)n1C.Cc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(N4CCC4)c3c2)c2cnc(C)n2C)n1C
InChIInChI=1S/C25H26ClF3N6O.C22H20Cl2F3N5O/c1-14-30-12-20(33(14)3)25(36,21-13-31-15(2)34(21)4)16-6-7-19-17(10-16)22(35-8-5-9-35)18(23(26)32-19)11-24(27,28)29;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/h6-7,10,12-13,36H,5,8-9,11H2,1-4H3;5-7,9-10,33H,8H2,1-4H3
InChIKeyLMYUABOTQBYYPU-UHFFFAOYSA-N
MW1017.31 g/mol
LogP9.59
Rot. Bonds9

About [4-(azetidin-1-yl)-2-chloro-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-(azetidin-1-yl)-2-chloro-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 118022894) has the molecular formula C47H46Cl3F6N11O2 and a molecular weight of 1017.31 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-2-chloro-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-(azetidin-1-yl)-2-chloro-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 CID118022894
Molecular FormulaC47H46Cl3F6N11O2
Molecular Weight1017.31 g/mol
Exact Mass1015.28
IUPAC Name[4-(azetidin-1-yl)-2-chloro-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
SMILESCc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnc(C)n2C)n1C.Cc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(N4CCC4)c3c2)c2cnc(C)n2C)n1C
InChIInChI=1S/C25H26ClF3N6O.C22H20Cl2F3N5O/c1-14-30-12-20(33(14)3)25(36,21-13-31-15(2)34(21)4)16-6-7-19-17(10-16)22(35-8-5-9-35)18(23(26)32-19)11-24(27,28)29;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/h6-7,10,12-13,36H,5,8-9,11H2,1-4H3;5-7,9-10,33H,8H2,1-4H3
InChIKeyLMYUABOTQBYYPU-UHFFFAOYSA-N
XLogP9.59
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.31
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-(azetidin-1-yl)-2-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-2-chloro-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-(azetidin-1-yl)-2-chloro-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 118022894) is [4-(azetidin-1-yl)-2-chloro-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-(azetidin-1-yl)-2-chloro-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-(azetidin-1-yl)-2-chloro-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 Cc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(Cl)c3c2)c2cnc(C)n2C)n1C.Cc1ncc(C(O)(c2ccc3nc(Cl)c(CC(F)(F)F)c(N4CCC4)c3c2)c2cnc(C)n2C)n1C.
What is the InChIKey of [4-(azetidin-1-yl)-2-chloro-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 LMYUABOTQBYYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O.C22H20Cl2F3N5O/c1-14-30-12-20(33(14)3)25(36,21-13-31-15(2)34(21)4)16-6-7-19-17(10-16)22(35-8-5-9-35)18(23(26)32-19)11-24(27,28)29;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/h6-7,10,12-13,36H,5,8-9,11H2,1-4H3;5-7,9-10,33H,8H2,1-4H3.
What are the key properties of [4-(azetidin-1-yl)-2-chloro-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-(azetidin-1-yl)-2-chloro-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 1017.31 g/mol, XLogP of 9.59, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-2-chloro-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 118022894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).