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

C18H17F3N2O3 — CID 109040726

IUPACmethyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H17F3N2O3/c1-26-17(25)12-4-2-6-14(10-12)22-9-8-16(24)23-15-7-3-5-13(11-15)18(19,20)21/h2-7,10-11,22H,8-9H2,1H3,(H,23,24)
InChIKeyVDSBJCXRWOZYMS-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.93
Rot. Bonds6

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

methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate (PubChem CID 109040726) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
PubChem CID109040726
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Namemethyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H17F3N2O3/c1-26-17(25)12-4-2-6-14(10-12)22-9-8-16(24)23-15-7-3-5-13(11-15)18(19,20)21/h2-7,10-11,22H,8-9H2,1H3,(H,23,24)
InChIKeyVDSBJCXRWOZYMS-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

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Related Compounds

methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040725
3-(3-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109040733
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
CID 109041391
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 109034018
3-(2-ethoxyanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109039807
3-(2-ethylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109036212
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate (CID 109040726) is methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate is COC(=O)c1cccc(NCCC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
The InChIKey is VDSBJCXRWOZYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-26-17(25)12-4-2-6-14(10-12)22-9-8-16(24)23-15-7-3-5-13(11-15)18(19,20)21/h2-7,10-11,22H,8-9H2,1H3,(H,23,24).
What are the key properties of methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate?
methyl 3-[[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 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate is sourced from PubChem (CID 109040726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).