ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

C23H26F3NO3 — CID 58149286

IUPACethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(C)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO3/c1-5-27(16(4)28)14-19-9-15(3)7-8-21(19)18-10-17(12-22(29)30-6-2)11-20(13-18)23(24,25)26/h7-11,13H,5-6,12,14H2,1-4H3
InChIKeySDVCZLUXLUKIOL-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.15
Rot. Bonds7

About ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (PubChem CID 58149286) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
PubChem CID58149286
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Nameethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(C)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO3/c1-5-27(16(4)28)14-19-9-15(3)7-8-21(19)18-10-17(12-22(29)30-6-2)11-20(13-18)23(24,25)26/h7-11,13H,5-6,12,14H2,1-4H3
InChIKeySDVCZLUXLUKIOL-UHFFFAOYSA-N
XLogP5.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (CID 58149286) is ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(C)=O)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is SDVCZLUXLUKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-5-27(16(4)28)14-19-9-15(3)7-8-21(19)18-10-17(12-22(29)30-6-2)11-20(13-18)23(24,25)26/h7-11,13H,5-6,12,14H2,1-4H3.
What are the key properties of ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 421.46 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58149286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).