[4-(azetidin-1-yl)-2-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C25H26ClF3N6O — CID 118022895

IUPAC[4-(azetidin-1-yl)-2-chloro-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(N4CCC4)c3c2)c2cnc(C)n2C)n1C
InChIInChI=1S/C25H26ClF3N6O/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/h6-7,10,12-13,36H,5,8-9,11H2,1-4H3
InChIKeySIDZOLLDYLFXSL-UHFFFAOYSA-N
MW518.97 g/mol
LogP4.57
Rot. Bonds5

About [4-(azetidin-1-yl)-2-chloro-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 (PubChem CID 118022895) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 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.

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
PubChem CID118022895
Molecular FormulaC25H26ClF3N6O
Molecular Weight518.97 g/mol
Exact Mass518.18
IUPAC Name[4-(azetidin-1-yl)-2-chloro-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(N4CCC4)c3c2)c2cnc(C)n2C)n1C
InChIInChI=1S/C25H26ClF3N6O/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/h6-7,10,12-13,36H,5,8-9,11H2,1-4H3
InChIKeySIDZOLLDYLFXSL-UHFFFAOYSA-N
XLogP4.57
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(azetidin-1-yl)-2-chloro-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 (CID 118022895) is [4-(azetidin-1-yl)-2-chloro-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?
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 is 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?
The InChIKey is SIDZOLLDYLFXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/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/h6-7,10,12-13,36H,5,8-9,11H2,1-4H3.
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?
[4-(azetidin-1-yl)-2-chloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 518.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 118022895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).