[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C23H25F3N2O5 — CID 55323574

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1C(C)C
InChIInChI=1S/C23H25F3N2O5/c1-12(2)16-6-5-15(9-13(16)3)32-11-20(30)33-14(4)23(31)27-10-19(29)28-18-8-7-17(24)21(25)22(18)26/h5-9,12,14H,10-11H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyVVNNKSBICVRXBH-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.60
Rot. Bonds9

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 55323574) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID55323574
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1C(C)C
InChIInChI=1S/C23H25F3N2O5/c1-12(2)16-6-5-15(9-13(16)3)32-11-20(30)33-14(4)23(31)27-10-19(29)28-18-8-7-17(24)21(25)22(18)26/h5-9,12,14H,10-11H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyVVNNKSBICVRXBH-UHFFFAOYSA-N
XLogP3.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7535879
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846079
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8637869
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55378824
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-pyridin-4-ylbutanoate
CID 71846933
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55420843
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46621179
2-(3-acetylphenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51141716
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770202
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55315455
(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 40811109

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 55323574) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)ccc1C(C)C.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is VVNNKSBICVRXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-12(2)16-6-5-15(9-13(16)3)32-11-20(30)33-14(4)23(31)27-10-19(29)28-18-8-7-17(24)21(25)22(18)26/h5-9,12,14H,10-11H2,1-4H3,(H,27,31)(H,28,29).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 466.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 55323574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).