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

C17H15F3N2O3 — CID 36586938

IUPACmethyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3N2O3/c1-25-16(24)11-3-2-4-14(9-11)21-10-15(23)22-13-7-5-12(6-8-13)17(18,19)20/h2-9,21H,10H2,1H3,(H,22,23)
InChIKeyCOMIDCGYEYERFM-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.54
Rot. Bonds5

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

methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate (PubChem CID 36586938) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
PubChem CID36586938
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Namemethyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3N2O3/c1-25-16(24)11-3-2-4-14(9-11)21-10-15(23)22-13-7-5-12(6-8-13)17(18,19)20/h2-9,21H,10H2,1H3,(H,22,23)
InChIKeyCOMIDCGYEYERFM-UHFFFAOYSA-N
XLogP3.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 3-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]benzoate
CID 36587066
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
N-(2-methoxyethyl)-4-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833684
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833567

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate (CID 36586938) is methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
The InChIKey is COMIDCGYEYERFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-25-16(24)11-3-2-4-14(9-11)21-10-15(23)22-13-7-5-12(6-8-13)17(18,19)20/h2-9,21H,10H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate?
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate has a molecular weight of 352.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate is sourced from PubChem (CID 36586938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).