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

C21H20ClF3N6O2 — CID 118022557

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

[2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022557) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 118022557
• Molecular Formula: C21H20ClF3N6O2
• Molecular Weight: 480.88 g/mol
• Exact Mass: 480.13
• IUPAC Name: [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1c(CC(F)(F)F)c(Cl)nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc12
• InChI: InChI=1S/C21H20ClF3N6O2/c1-11-26-9-16(30(11)2)21(32,17-10-27-29-31(17)3)12-5-6-15-13(7-12)18(33-4)14(19(22)28-15)8-20(23,24)25/h5-7,9-10,32H,8H2,1-4H3
• InChIKey: GAZLYZBQWFYYTE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.88
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 118022557) is [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1c(CC(F)(F)F)c(Cl)nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc12.

What is the InChIKey of [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is GAZLYZBQWFYYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-11-26-9-16(30(11)2)21(32,17-10-27-29-31(17)3)12-5-6-15-13(7-12)18(33-4)14(19(22)28-15)8-20(23,24)25/h5-7,9-10,32H,8H2,1-4H3.

What are the key properties of [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

[2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 480.88 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-methoxy-3-(2,2,2-trifluoroethyl)quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).