methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate

C19H17F3N2O4 — CID 113176312

IUPACmethyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)=O)c1
InChIInChI=1S/C19H17F3N2O4/c1-12(25)24(16-5-3-4-13(10-16)18(27)28-2)11-17(26)23-15-8-6-14(7-9-15)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyLRJKTOBGVPIDDS-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.48
Rot. Bonds5

About methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate

methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate (PubChem CID 113176312) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
PubChem CID113176312
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Namemethyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)=O)c1
InChIInChI=1S/C19H17F3N2O4/c1-12(25)24(16-5-3-4-13(10-16)18(27)28-2)11-17(26)23-15-8-6-14(7-9-15)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyLRJKTOBGVPIDDS-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 113176285
2-(N,3-diacetylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113175504
methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176468
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176339
N-(4-acetylphenyl)-2-[N-acetyl-3-(trifluoromethyl)anilino]acetamide
CID 113175214
methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
CID 113171429
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(3-methoxyphenyl)acetamide
CID 113175338
2-(N-acetyl-3-methoxyanilino)-N-(4-tert-butylphenyl)acetamide
CID 113173405
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
2-(N-acetyl-3-chloro-4-fluoroanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113172454

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate (CID 113176312) is methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate is COC(=O)c1cccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The InChIKey is LRJKTOBGVPIDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-12(25)24(16-5-3-4-13(10-16)18(27)28-2)11-17(26)23-15-8-6-14(7-9-15)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate has a molecular weight of 394.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate is sourced from PubChem (CID 113176312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).