5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate

C37H58F6N4O9S — CID 167587341

IUPAC5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate
SMILESCCOC(=O)C(CC(C)C)OS(C)(=O)=O.CCOC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.CN(C)CCc1c[nH]c(=O)cc1C(F)(F)F
InChIInChI=1S/C18H27F3N2O3.C10H13F3N2O.C9H18O5S/c1-6-26-17(25)15(9-12(2)3)23-11-13(7-8-22(4)5)14(10-16(23)24)18(19,20)21;1-15(2)4-3-7-6-14-9(16)5-8(7)10(11,12)13;1-5-13-9(10)8(6-7(2)3)14-15(4,11)12/h10-12,15H,6-9H2,1-5H3;5-6H,3-4H2,1-2H3,(H,14,16);7-8H,5-6H2,1-4H3
InChIKeyHYWYMPKJTYPWJX-UHFFFAOYSA-N
MW848.94 g/mol
LogP5.56
Rot. Bonds17

About 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate

5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate (PubChem CID 167587341) has the molecular formula C37H58F6N4O9S and a molecular weight of 848.94 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate
PubChem CID167587341
Molecular FormulaC37H58F6N4O9S
Molecular Weight848.94 g/mol
Exact Mass848.38
IUPAC Name5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate
SMILESCCOC(=O)C(CC(C)C)OS(C)(=O)=O.CCOC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.CN(C)CCc1c[nH]c(=O)cc1C(F)(F)F
InChIInChI=1S/C18H27F3N2O3.C10H13F3N2O.C9H18O5S/c1-6-26-17(25)15(9-12(2)3)23-11-13(7-8-22(4)5)14(10-16(23)24)18(19,20)21;1-15(2)4-3-7-6-14-9(16)5-8(7)10(11,12)13;1-5-13-9(10)8(6-7(2)3)14-15(4,11)12/h10-12,15H,6-9H2,1-5H3;5-6H,3-4H2,1-2H3,(H,14,16);7-8H,5-6H2,1-4H3
InChIKeyHYWYMPKJTYPWJX-UHFFFAOYSA-N
XLogP5.56
TPSA157.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate (CID 167587341) is 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate is CCOC(=O)C(CC(C)C)OS(C)(=O)=O.CCOC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.CN(C)CCc1c[nH]c(=O)cc1C(F)(F)F.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate?
The InChIKey is HYWYMPKJTYPWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O3.C10H13F3N2O.C9H18O5S/c1-6-26-17(25)15(9-12(2)3)23-11-13(7-8-22(4)5)14(10-16(23)24)18(19,20)21;1-15(2)4-3-7-6-14-9(16)5-8(7)10(11,12)13;1-5-13-9(10)8(6-7(2)3)14-15(4,11)12/h10-12,15H,6-9H2,1-5H3;5-6H,3-4H2,1-2H3,(H,14,16);7-8H,5-6H2,1-4H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate?
5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate has a molecular weight of 848.94 g/mol, XLogP of 5.56, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one;ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate is sourced from PubChem (CID 167587341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).