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

C22H20Cl2F3N5O — CID 118022863

IUPAC[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
InChIInChI=1S/C22H20Cl2F3N5O/c1-11-28-9-17(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/h5-7,9-10,33H,8H2,1-4H3
InChIKeyGCVXNIBJGDHPEO-UHFFFAOYSA-N
MW498.34 g/mol
LogP5.01
Rot. Bonds4

About [2,4-dichloro-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 118022863) has the molecular formula C22H20Cl2F3N5O and a molecular weight of 498.34 g/mol. Its IUPAC name is [2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118022863
Molecular FormulaC22H20Cl2F3N5O
Molecular Weight498.34 g/mol
Exact Mass497.10
IUPAC Name[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
InChIInChI=1S/C22H20Cl2F3N5O/c1-11-28-9-17(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/h5-7,9-10,33H,8H2,1-4H3
InChIKeyGCVXNIBJGDHPEO-UHFFFAOYSA-N
XLogP5.01
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118022863) is [2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [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.
What is the InChIKey of [2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is GCVXNIBJGDHPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O/c1-11-28-9-17(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/h5-7,9-10,33H,8H2,1-4H3.
What are the key properties of [2,4-dichloro-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 498.34 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118022863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).