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

C25H28F3NO3 — CID 58149278

IUPACethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO3/c1-4-29(24(31)18-7-8-18)15-20-10-16(3)6-9-22(20)19-11-17(13-23(30)32-5-2)12-21(14-19)25(26,27)28/h6,9-12,14,18H,4-5,7-8,13,15H2,1-3H3
InChIKeySCMYIMYZOSSCSS-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.54
Rot. Bonds8

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

ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (PubChem CID 58149278) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
PubChem CID58149278
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO3/c1-4-29(24(31)18-7-8-18)15-20-10-16(3)6-9-22(20)19-11-17(13-23(30)32-5-2)12-21(14-19)25(26,27)28/h6,9-12,14,18H,4-5,7-8,13,15H2,1-3H3
InChIKeySCMYIMYZOSSCSS-UHFFFAOYSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.54
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]acetate?
The IUPAC name of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (CID 58149278) is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(-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]acetate?
The InChIKey is SCMYIMYZOSSCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-4-29(24(31)18-7-8-18)15-20-10-16(3)6-9-22(20)19-11-17(13-23(30)32-5-2)12-21(14-19)25(26,27)28/h6,9-12,14,18H,4-5,7-8,13,15H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 447.50 g/mol, XLogP of 5.54, 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]acetate is sourced from PubChem (CID 58149278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).