ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate

C18H27F3N2O3 — CID 175326903

IUPACethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C18H27F3N2O3/c1-6-12(3)16(17(25)26-7-2)23-11-13(8-9-22(4)5)14(10-15(23)24)18(19,20)21/h10-12,16H,6-9H2,1-5H3
InChIKeyZAELRYYNMBUUGP-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.12
Rot. Bonds8

About ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate

ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate (PubChem CID 175326903) has the molecular formula C18H27F3N2O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate
PubChem CID175326903
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Nameethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C18H27F3N2O3/c1-6-12(3)16(17(25)26-7-2)23-11-13(8-9-22(4)5)14(10-15(23)24)18(19,20)21/h10-12,16H,6-9H2,1-5H3
InChIKeyZAELRYYNMBUUGP-UHFFFAOYSA-N
XLogP3.12
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
CID 175326969
ethyl (3R)-3-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl (3R)-3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
CID 160857460
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
3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 175327079
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781285
ethyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-fluoro-3-methyl-5-(2,3,6-trimethylphenyl)phenyl]propanoate
CID 156728357
ethyl (3R)-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]butanoate
CID 174014186
ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate
CID 165049836
2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate
CID 156728410
(3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;ethyl (3S)-3-[2,6-difluoro-3-(3-fluoro-2,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoate
CID 175781243
ethyl 2-[(S)-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-(trifluoromethyl)phenyl]-[[2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]methyl]butanoate
CID 167430450
(3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid
CID 170028963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate?
The IUPAC name of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate (CID 175326903) is ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate.
What is the SMILES notation for ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate?
The canonical SMILES for ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate is CCOC(=O)C(C(C)CC)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.
What is the InChIKey of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate?
The InChIKey is ZAELRYYNMBUUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O3/c1-6-12(3)16(17(25)26-7-2)23-11-13(8-9-22(4)5)14(10-15(23)24)18(19,20)21/h10-12,16H,6-9H2,1-5H3.
What are the key properties of ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate?
ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate has a molecular weight of 376.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate is sourced from PubChem (CID 175326903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).