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

C26H30F3NO3 — CID 58148842

IUPACethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1cc(-c2ccc(C)cc2CN(CC)C(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3NO3/c1-5-30(24(31)18-8-9-18)15-21-11-16(3)7-10-23(21)20-12-19(17(4)25(32)33-6-2)13-22(14-20)26(27,28)29/h7,10-14,17-18H,5-6,8-9,15H2,1-4H3
InChIKeyKTXLKBQOKCHWPC-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.11
Rot. Bonds8

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

ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 58148842) has the molecular formula C26H30F3NO3 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
PubChem CID58148842
Molecular FormulaC26H30F3NO3
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1cc(-c2ccc(C)cc2CN(CC)C(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3NO3/c1-5-30(24(31)18-8-9-18)15-21-11-16(3)7-10-23(21)20-12-19(17(4)25(32)33-6-2)13-22(14-20)26(27,28)29/h7,10-14,17-18H,5-6,8-9,15H2,1-4H3
InChIKeyKTXLKBQOKCHWPC-UHFFFAOYSA-N
XLogP6.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.11
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-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate (CID 58148842) is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C)c1cc(-c2ccc(C)cc2CN(CC)C(=O)C2CC2)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KTXLKBQOKCHWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3/c1-5-30(24(31)18-8-9-18)15-21-11-16(3)7-10-23(21)20-12-19(17(4)25(32)33-6-2)13-22(14-20)26(27,28)29/h7,10-14,17-18H,5-6,8-9,15H2,1-4H3.
What are the key properties of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate?
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 461.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 58148842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).