butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate

C24H25F3N2O6 — CID 17260342

IUPACbutyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H25F3N2O6/c1-2-3-13-34-23(33)16-7-9-18(10-8-16)28-21(31)15-35-22(32)12-11-20(30)29-19-6-4-5-17(14-19)24(25,26)27/h4-10,14H,2-3,11-13,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyGKAAGUOVBYGYNI-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.56
Rot. Bonds11

About butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate

butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate (PubChem CID 17260342) has the molecular formula C24H25F3N2O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate
PubChem CID17260342
Molecular FormulaC24H25F3N2O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Namebutyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H25F3N2O6/c1-2-3-13-34-23(33)16-7-9-18(10-8-16)28-21(31)15-35-22(32)12-11-20(30)29-19-6-4-5-17(14-19)24(25,26)27/h4-10,14H,2-3,11-13,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyGKAAGUOVBYGYNI-UHFFFAOYSA-N
XLogP4.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
CID 28639227
butyl 4-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 2883144
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
ethyl 4-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]oxyacetyl]amino]benzoate
CID 7767527
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 17261392
propyl 4-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259572
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
CID 19059755
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate (CID 17260342) is butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate?
The InChIKey is GKAAGUOVBYGYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6/c1-2-3-13-34-23(33)16-7-9-18(10-8-16)28-21(31)15-35-22(32)12-11-20(30)29-19-6-4-5-17(14-19)24(25,26)27/h4-10,14H,2-3,11-13,15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate?
butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate has a molecular weight of 494.47 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 17260342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).