[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C22H14Cl2F6N4O2 — CID 118022649

About [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118022649) has the molecular formula C22H14Cl2F6N4O2 and a molecular weight of 551.27 g/mol. Its IUPAC name is [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• PubChem CID: 118022649
• Molecular Formula: C22H14Cl2F6N4O2
• Molecular Weight: 551.27 g/mol
• Exact Mass: 550.04
• IUPAC Name: [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• SMILES: Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(OCC(F)(F)F)c(Cl)c2c1
• InChI: InChI=1S/C22H14Cl2F6N4O2/c1-34-10-31-8-16(34)21(35,12-3-5-15(32-7-12)22(28,29)30)11-2-4-14-13(6-11)17(23)18(19(24)33-14)36-9-20(25,26)27/h2-8,10,35H,9H2,1H3
• InChIKey: UOSSBNOEOBRCMX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.27
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The IUPAC name of [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118022649) is [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

What is the SMILES notation for [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The canonical SMILES for [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(OCC(F)(F)F)c(Cl)c2c1.

What is the InChIKey of [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The InChIKey is UOSSBNOEOBRCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F6N4O2/c1-34-10-31-8-16(34)21(35,12-3-5-15(32-7-12)22(28,29)30)11-2-4-14-13(6-11)17(23)18(19(24)33-14)36-9-20(25,26)27/h2-8,10,35H,9H2,1H3.

What are the key properties of [2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

[2,4-dichloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 551.27 g/mol, XLogP of 5.91, 5 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-trifluoroethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118022649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).