ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine

C39H55F7N4O8 — CID 165011439

IUPACethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine
SMILESCCOC(=O)C(CC(C)C)n1cc(CC=O)c(C(F)(F)F)cc1=O.CCOC(=O)C(CC(C)C)n1cc(N2CC(COC)C2)c(C(F)(F)F)cc1=O.FCC1CNC1
InChIInChI=1S/C19H27F3N2O4.C16H20F3NO4.C4H8FN/c1-5-28-18(26)15(6-12(2)3)24-10-16(23-8-13(9-23)11-27-4)14(7-17(24)25)19(20,21)22;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;5-1-4-2-6-3-4/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3;6,8-10,13H,4-5,7H2,1-3H3;4,6H,1-3H2
InChIKeyJTRJRRRVSWLVFD-UHFFFAOYSA-N
MW840.87 g/mol
LogP6.03
Rot. Bonds16

About ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine

ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine (PubChem CID 165011439) has the molecular formula C39H55F7N4O8 and a molecular weight of 840.87 g/mol. Its IUPAC name is ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine.

Molecular Properties

Compound Nameethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine
PubChem CID165011439
Molecular FormulaC39H55F7N4O8
Molecular Weight840.87 g/mol
Exact Mass840.39
IUPAC Nameethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine
SMILESCCOC(=O)C(CC(C)C)n1cc(CC=O)c(C(F)(F)F)cc1=O.CCOC(=O)C(CC(C)C)n1cc(N2CC(COC)C2)c(C(F)(F)F)cc1=O.FCC1CNC1
InChIInChI=1S/C19H27F3N2O4.C16H20F3NO4.C4H8FN/c1-5-28-18(26)15(6-12(2)3)24-10-16(23-8-13(9-23)11-27-4)14(7-17(24)25)19(20,21)22;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;5-1-4-2-6-3-4/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3;6,8-10,13H,4-5,7H2,1-3H3;4,6H,1-3H2
InChIKeyJTRJRRRVSWLVFD-UHFFFAOYSA-N
XLogP6.03
TPSA138.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine with MolForge

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Related Compounds

ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
CID 164800915
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
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
ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
CID 175326969
ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 139579791
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
lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide
CID 162037650
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-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
CID 156728547
2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde
CID 156728777
lithium;2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate;hydroxide
CID 159653011
ethane;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 156728590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine?
The IUPAC name of ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine (CID 165011439) is ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine.
What is the SMILES notation for ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine?
The canonical SMILES for ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine is CCOC(=O)C(CC(C)C)n1cc(CC=O)c(C(F)(F)F)cc1=O.CCOC(=O)C(CC(C)C)n1cc(N2CC(COC)C2)c(C(F)(F)F)cc1=O.FCC1CNC1.
What is the InChIKey of ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine?
The InChIKey is JTRJRRRVSWLVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4.C16H20F3NO4.C4H8FN/c1-5-28-18(26)15(6-12(2)3)24-10-16(23-8-13(9-23)11-27-4)14(7-17(24)25)19(20,21)22;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;5-1-4-2-6-3-4/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3;6,8-10,13H,4-5,7H2,1-3H3;4,6H,1-3H2.
What are the key properties of ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine?
ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine has a molecular weight of 840.87 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine is sourced from PubChem (CID 165011439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).