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

C18H17F3N2O3 — CID 109040725

IUPACmethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c1-26-17(25)14-7-2-3-8-15(14)22-10-9-16(24)23-13-6-4-5-12(11-13)18(19,20)21/h2-8,11,22H,9-10H2,1H3,(H,23,24)
InChIKeyJTBADOPDSNRWCN-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.93
Rot. Bonds6

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

methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate (PubChem CID 109040725) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
PubChem CID109040725
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3/c1-26-17(25)14-7-2-3-8-15(14)22-10-9-16(24)23-13-6-4-5-12(11-13)18(19,20)21/h2-8,11,22H,9-10H2,1H3,(H,23,24)
InChIKeyJTBADOPDSNRWCN-UHFFFAOYSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]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 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 109041347
3-(2-ethoxyanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109039807
3-(2-ethylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109036212
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
CID 108956085
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109038974
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
CID 109037275
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 9082931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate (CID 109040725) is methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The InChIKey is JTBADOPDSNRWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-26-17(25)14-7-2-3-8-15(14)22-10-9-16(24)23-13-6-4-5-12(11-13)18(19,20)21/h2-8,11,22H,9-10H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate has a molecular weight of 366.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate is sourced from PubChem (CID 109040725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).