ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

C19H38F3N3O3 — CID 166156699

About ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (PubChem CID 166156699) has the molecular formula C19H38F3N3O3 and a molecular weight of 413.53 g/mol. Its IUPAC name is ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
• PubChem CID: 166156699
• Molecular Formula: C19H38F3N3O3
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.29
• IUPAC Name: ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
• SMILES: CC.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.CNC=O
• InChI: InChI=1S/C11H17F3N2O2.C4H10.C2H5NO.C2H6/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;1-3-2-4;1-2/h7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2H,1H3,(H,3,4);1-2H3
• InChIKey: ZFYNDLJQVSEOHJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

The IUPAC name of ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (CID 166156699) is ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

What is the SMILES notation for ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

The canonical SMILES for ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is CC.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.CNC=O.

What is the InChIKey of ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

The InChIKey is ZFYNDLJQVSEOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C4H10.C2H5NO.C2H6/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;1-3-2-4;1-2/h7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;2H,1H3,(H,3,4);1-2H3.

What are the key properties of ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?

ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 413.53 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 166156699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).