ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride

C40H59ClF6N4O7 — CID 165000737

About ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride

ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride (PubChem CID 165000737) has the molecular formula C40H59ClF6N4O7 and a molecular weight of 857.37 g/mol. Its IUPAC name is ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride
• PubChem CID: 165000737
• Molecular Formula: C40H59ClF6N4O7
• Molecular Weight: 857.37 g/mol
• Exact Mass: 856.40
• IUPAC Name: ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride
• SMILES: CC1CNC1.CCOC(=O)C(CC(C)C)n1cc(CC=O)c(C(F)(F)F)cc1=O.CCOC(=O)C(CC(C)C)n1cc(CCN2CC(C)C2)c(C(F)(F)F)cc1=O.Cl
• InChI: InChI=1S/C20H29F3N2O3.C16H20F3NO4.C4H9N.ClH/c1-5-28-19(27)17(8-13(2)3)25-12-15(6-7-24-10-14(4)11-24)16(9-18(25)26)20(21,22)23;1-4-24-15(23)13(7-10(2)3)20-9-11(5-6-21)12(8-14(20)22)16(17,18)19;1-4-2-5-3-4;/h9,12-14,17H,5-8,10-11H2,1-4H3;6,8-10,13H,4-5,7H2,1-3H3;4-5H,2-3H2,1H3;1H
• InChIKey: DRXCHXIKFFRHOU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.37
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride?

The IUPAC name of ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride (CID 165000737) is ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride.

What is the SMILES notation for ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride?

The canonical SMILES for ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride is CC1CNC1.CCOC(=O)C(CC(C)C)n1cc(CC=O)c(C(F)(F)F)cc1=O.CCOC(=O)C(CC(C)C)n1cc(CCN2CC(C)C2)c(C(F)(F)F)cc1=O.Cl.

What is the InChIKey of ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride?

The InChIKey is DRXCHXIKFFRHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O3.C16H20F3NO4.C4H9N.ClH/c1-5-28-19(27)17(8-13(2)3)25-12-15(6-7-24-10-14(4)11-24)16(9-18(25)26)20(21,22)23;1-4-24-15(23)13(7-10(2)3)20-9-11(5-6-21)12(8-14(20)22)16(17,18)19;1-4-2-5-3-4;/h9,12-14,17H,5-8,10-11H2,1-4H3;6,8-10,13H,4-5,7H2,1-3H3;4-5H,2-3H2,1H3;1H.

What are the key properties of ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride?

ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride has a molecular weight of 857.37 g/mol, XLogP of 6.92, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride is sourced from PubChem (CID 165000737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).