4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol

C33H44F3N3O4 — CID 142398948

About 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol

4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol (PubChem CID 142398948) has the molecular formula C33H44F3N3O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol
• PubChem CID: 142398948
• Molecular Formula: C33H44F3N3O4
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.33
• IUPAC Name: 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CCc1c(C)ncc(-c2ccc(OCCc3c(F)cc(F)cc3F)cn2)c1N1CCC(C)(C)CC1.O=CO
• InChI: InChI=1S/C28H32F3N3O.C4H10O.CH2O2/c1-5-21-18(2)32-17-23(27(21)34-11-9-28(3,4)10-12-34)26-7-6-20(16-33-26)35-13-8-22-24(30)14-19(29)15-25(22)31;1-4(2,3)5;2-1-3/h6-7,14-17H,5,8-13H2,1-4H3;5H,1-3H3;1H,(H,2,3)
• InChIKey: FRYDTKXWTZNONG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol?

The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol (CID 142398948) is 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol.

What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol?

The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol is CC(C)(C)O.CCc1c(C)ncc(-c2ccc(OCCc3c(F)cc(F)cc3F)cn2)c1N1CCC(C)(C)CC1.O=CO.

What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol?

The InChIKey is FRYDTKXWTZNONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O.C4H10O.CH2O2/c1-5-21-18(2)32-17-23(27(21)34-11-9-28(3,4)10-12-34)26-7-6-20(16-33-26)35-13-8-22-24(30)14-19(29)15-25(22)31;1-4(2,3)5;2-1-3/h6-7,14-17H,5,8-13H2,1-4H3;5H,1-3H3;1H,(H,2,3).

What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol?

4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol has a molecular weight of 603.73 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).