[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C22H19F3N2O6 — CID 46816608

IUPAC[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OC(C)C(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H19F3N2O6/c1-12-3-8-16-17(11-12)21(31)27(20(16)30)10-9-18(28)32-13(2)19(29)26-14-4-6-15(7-5-14)33-22(23,24)25/h3-8,11,13H,9-10H2,1-2H3,(H,26,29)
InChIKeyZJGWKMBQRBSOSF-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.45
Rot. Bonds7

About [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816608) has the molecular formula C22H19F3N2O6 and a molecular weight of 464.40 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816608
Molecular FormulaC22H19F3N2O6
Molecular Weight464.40 g/mol
Exact Mass464.12
IUPAC Name[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OC(C)C(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H19F3N2O6/c1-12-3-8-16-17(11-12)21(31)27(20(16)30)10-9-18(28)32-13(2)19(29)26-14-4-6-15(7-5-14)33-22(23,24)25/h3-8,11,13H,9-10H2,1-2H3,(H,26,29)
InChIKeyZJGWKMBQRBSOSF-UHFFFAOYSA-N
XLogP3.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46625480
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
(1-amino-1-oxopropan-2-yl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816779
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003566
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855940
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855941
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4845373
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308337

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816608) is [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(CCC(=O)OC(C)C(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ZJGWKMBQRBSOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O6/c1-12-3-8-16-17(11-12)21(31)27(20(16)30)10-9-18(28)32-13(2)19(29)26-14-4-6-15(7-5-14)33-22(23,24)25/h3-8,11,13H,9-10H2,1-2H3,(H,26,29).
What are the key properties of [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 464.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).