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

C25H28F3NO4 — CID 68639860

IUPACethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2CN(CC)C(=O)C2CC2)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO4/c1-4-29(24(31)17-10-11-17)15-18-8-6-7-9-19(18)20-12-16(14-22(30)33-5-2)13-21(23(20)32-3)25(26,27)28/h6-9,12-13,17H,4-5,10-11,14-15H2,1-3H3
InChIKeyAACWLOQJLLBMSJ-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.25
Rot. Bonds9

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

ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate (PubChem CID 68639860) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
PubChem CID68639860
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Nameethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2CN(CC)C(=O)C2CC2)c(OC)c(C(F)(F)F)c1
InChIInChI=1S/C25H28F3NO4/c1-4-29(24(31)17-10-11-17)15-18-8-6-7-9-19(18)20-12-16(14-22(30)33-5-2)13-21(23(20)32-3)25(26,27)28/h6-9,12-13,17H,4-5,10-11,14-15H2,1-3H3
InChIKeyAACWLOQJLLBMSJ-UHFFFAOYSA-N
XLogP5.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate (CID 68639860) is ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(-c2ccccc2CN(CC)C(=O)C2CC2)c(OC)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is AACWLOQJLLBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-4-29(24(31)17-10-11-17)15-18-8-6-7-9-19(18)20-12-16(14-22(30)33-5-2)13-21(23(20)32-3)25(26,27)28/h6-9,12-13,17H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 463.50 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxy-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 68639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).