2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine

C40H48BrCl2F3N4O4 — CID 157262844

About 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine

2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine (PubChem CID 157262844) has the molecular formula C40H48BrCl2F3N4O4 and a molecular weight of 856.65 g/mol. Its IUPAC name is 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine
• PubChem CID: 157262844
• Molecular Formula: C40H48BrCl2F3N4O4
• Molecular Weight: 856.65 g/mol
• Exact Mass: 854.22
• IUPAC Name: 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine
• SMILES: CC1(Oc2ccc(Cl)cc2)CCN(CCO)CC1.CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccc(C(F)(F)F)cn2)CC1.Cc1ccc(Br)nc1
• InChI: InChI=1S/C20H22ClF3N2O2.C14H20ClNO2.C6H6BrN/c1-19(28-17-5-3-16(21)4-6-17)8-10-26(11-9-19)12-13-27-18-7-2-15(14-25-18)20(22,23)24;1-14(6-8-16(9-7-14)10-11-17)18-13-4-2-12(15)3-5-13;1-5-2-3-6(7)8-4-5/h2-7,14H,8-13H2,1H3;2-5,17H,6-11H2,1H3;2-4H,1H3
• InChIKey: AXQWTSLMHSRYBJ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 80.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.65
LogP ≤ 5	9.78
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-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine?

The IUPAC name of 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine (CID 157262844) is 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine?

The canonical SMILES for 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine is CC1(Oc2ccc(Cl)cc2)CCN(CCO)CC1.CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccc(C(F)(F)F)cn2)CC1.Cc1ccc(Br)nc1.

What is the InChIKey of 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine?

The InChIKey is AXQWTSLMHSRYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2.C14H20ClNO2.C6H6BrN/c1-19(28-17-5-3-16(21)4-6-17)8-10-26(11-9-19)12-13-27-18-7-2-15(14-25-18)20(22,23)24;1-14(6-8-16(9-7-14)10-11-17)18-13-4-2-12(15)3-5-13;1-5-2-3-6(7)8-4-5/h2-7,14H,8-13H2,1H3;2-5,17H,6-11H2,1H3;2-4H,1H3.

What are the key properties of 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine?

2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 856.65 g/mol, XLogP of 9.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methylpyridine;2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethanol;2-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 157262844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).