2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid

C22H27F4NO6 — CID 175883106

IUPAC2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(COC(C)=O)NC(C)C(C)(C(=O)O)C1c1cccc(F)c1CC(F)(F)F
InChIInChI=1S/C22H27F4NO6/c1-5-21(19(31)32)16(10-33-12(3)28)27-11(2)20(4,18(29)30)17(21)13-7-6-8-15(23)14(13)9-22(24,25)26/h6-8,11,16-17,27H,5,9-10H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyGJJYLVOCYFXUAA-UHFFFAOYSA-N
MW477.45 g/mol
LogP3.51
Rot. Bonds7

About 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid

2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid (PubChem CID 175883106) has the molecular formula C22H27F4NO6 and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid
PubChem CID175883106
Molecular FormulaC22H27F4NO6
Molecular Weight477.45 g/mol
Exact Mass477.18
IUPAC Name2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(COC(C)=O)NC(C)C(C)(C(=O)O)C1c1cccc(F)c1CC(F)(F)F
InChIInChI=1S/C22H27F4NO6/c1-5-21(19(31)32)16(10-33-12(3)28)27-11(2)20(4,18(29)30)17(21)13-7-6-8-15(23)14(13)9-22(24,25)26/h6-8,11,16-17,27H,5,9-10H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyGJJYLVOCYFXUAA-UHFFFAOYSA-N
XLogP3.51
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid (CID 175883106) is 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid is CCC1(C(=O)O)C(COC(C)=O)NC(C)C(C)(C(=O)O)C1c1cccc(F)c1CC(F)(F)F.
What is the InChIKey of 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid?
The InChIKey is GJJYLVOCYFXUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4NO6/c1-5-21(19(31)32)16(10-33-12(3)28)27-11(2)20(4,18(29)30)17(21)13-7-6-8-15(23)14(13)9-22(24,25)26/h6-8,11,16-17,27H,5,9-10H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid?
2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid has a molecular weight of 477.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-3-ethyl-4-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-5,6-dimethylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 175883106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).