ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate

C24H21F3N2O4 — CID 54422821

IUPACethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(OC)c(Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C24H21F3N2O4/c1-3-33-23(31)16-6-4-8-18(12-16)29-22(30)15-10-11-21(32-2)20(13-15)28-19-9-5-7-17(14-19)24(25,26)27/h4-14,28H,3H2,1-2H3,(H,29,30)
InChIKeyWBZPDUVLZZHPEW-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.89
Rot. Bonds7

About ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate

ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate (PubChem CID 54422821) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
PubChem CID54422821
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Nameethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(OC)c(Nc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C24H21F3N2O4/c1-3-33-23(31)16-6-4-8-18(12-16)29-22(30)15-10-11-21(32-2)20(13-15)28-19-9-5-7-17(14-19)24(25,26)27/h4-14,28H,3H2,1-2H3,(H,29,30)
InChIKeyWBZPDUVLZZHPEW-UHFFFAOYSA-N
XLogP5.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]benzoate
CID 9228357
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
3-[[2-(2-methoxyanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54817220
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16576081
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
4-methoxy-3-(propylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18892400

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate (CID 54422821) is ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc(OC)c(Nc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate?
The InChIKey is WBZPDUVLZZHPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-3-33-23(31)16-6-4-8-18(12-16)29-22(30)15-10-11-21(32-2)20(13-15)28-19-9-5-7-17(14-19)24(25,26)27/h4-14,28H,3H2,1-2H3,(H,29,30).
What are the key properties of ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate?
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate has a molecular weight of 458.44 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate is sourced from PubChem (CID 54422821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).