[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate

C22H20F3N3O5 — CID 166413628

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate
SMILESC=CC(=O)N(C)c1ccc(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C22H20F3N3O5/c1-4-18(30)28(3)14-7-5-13(6-8-14)22(32)33-12(2)21(31)26-11-17(29)27-16-10-9-15(23)19(24)20(16)25/h4-10,12H,1,11H2,2-3H3,(H,26,31)(H,27,29)
InChIKeyCCVWTFDTCVJXQU-UHFFFAOYSA-N
MW463.41 g/mol
LogP2.55
Rot. Bonds8

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate (PubChem CID 166413628) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate
PubChem CID166413628
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate
SMILESC=CC(=O)N(C)c1ccc(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C22H20F3N3O5/c1-4-18(30)28(3)14-7-5-13(6-8-14)22(32)33-12(2)21(31)26-11-17(29)27-16-10-9-15(23)19(24)20(16)25/h4-10,12H,1,11H2,2-3H3,(H,26,31)(H,27,29)
InChIKeyCCVWTFDTCVJXQU-UHFFFAOYSA-N
XLogP2.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)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

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984656
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2672177
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42981521
[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-bromo-5-fluorobenzoate
CID 46611062
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
CID 7966512
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42979813

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate (CID 166413628) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate is C=CC(=O)N(C)c1ccc(C(=O)OC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate?
The InChIKey is CCVWTFDTCVJXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-4-18(30)28(3)14-7-5-13(6-8-14)22(32)33-12(2)21(31)26-11-17(29)27-16-10-9-15(23)19(24)20(16)25/h4-10,12H,1,11H2,2-3H3,(H,26,31)(H,27,29).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 4-[methyl(prop-2-enoyl)amino]benzoate has a molecular weight of 463.41 g/mol, XLogP of 2.55, 8 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] 4-[methyl(prop-2-enoyl)amino]benzoate is sourced from PubChem (CID 166413628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).