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

C19H17F3N2O4 — CID 113176468

IUPACmethyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)=O)cc1
InChIInChI=1S/C19H17F3N2O4/c1-12(25)24(16-9-3-13(4-10-16)18(27)28-2)11-17(26)23-15-7-5-14(6-8-15)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyYNCHVHVOVYKIGO-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.48
Rot. Bonds5

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

methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate (PubChem CID 113176468) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
PubChem CID113176468
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Namemethyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)=O)cc1
InChIInChI=1S/C19H17F3N2O4/c1-12(25)24(16-9-3-13(4-10-16)18(27)28-2)11-17(26)23-15-7-5-14(6-8-15)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyYNCHVHVOVYKIGO-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 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176312
methyl 4-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176421
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(4-ethoxyphenyl)acetamide
CID 113175341
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)acetamide
CID 113175364
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(3-methoxyphenyl)acetamide
CID 113175338
2-(N,3-diacetylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113175504
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 113176285
2-(N-acetyl-3-chloro-4-fluoroanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113172454
methyl 4-[[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 113172297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate (CID 113176468) is methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate is COC(=O)c1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The InChIKey is YNCHVHVOVYKIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-12(25)24(16-9-3-13(4-10-16)18(27)28-2)11-17(26)23-15-7-5-14(6-8-15)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
methyl 4-[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 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate is sourced from PubChem (CID 113176468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).