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

C24H28F3NO3 — CID 58148804

IUPACethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1cc(-c2ccc(C)cc2CN(CC)C(C)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO3/c1-6-28(17(5)29)14-20-10-15(3)8-9-22(20)19-11-18(16(4)23(30)31-7-2)12-21(13-19)24(25,26)27/h8-13,16H,6-7,14H2,1-5H3
InChIKeyIJWJVUKFQVVJOI-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.72
Rot. Bonds7

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

ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 58148804) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
PubChem CID58148804
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Nameethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1cc(-c2ccc(C)cc2CN(CC)C(C)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO3/c1-6-28(17(5)29)14-20-10-15(3)8-9-22(20)19-11-18(16(4)23(30)31-7-2)12-21(13-19)24(25,26)27/h8-13,16H,6-7,14H2,1-5H3
InChIKeyIJWJVUKFQVVJOI-UHFFFAOYSA-N
XLogP5.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.72
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]propanoate?
The IUPAC name of ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate (CID 58148804) is ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C)c1cc(-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]propanoate?
The InChIKey is IJWJVUKFQVVJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-6-28(17(5)29)14-20-10-15(3)8-9-22(20)19-11-18(16(4)23(30)31-7-2)12-21(13-19)24(25,26)27/h8-13,16H,6-7,14H2,1-5H3.
What are the key properties of ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate?
ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 435.49 g/mol, XLogP of 5.72, 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]propanoate is sourced from PubChem (CID 58148804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).