[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate

C21H18F3N3O5 — CID 95788343

IUPAC[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
SMILESC[C@H](OC(=O)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O5/c1-11(16(28)25-15-6-4-3-5-14(15)21(22,23)24)32-17(29)12-7-9-13(10-8-12)20(2)18(30)26-19(31)27-20/h3-11H,1-2H3,(H,25,28)(H2,26,27,30,31)/t11-,20+/m0/s1
InChIKeyNLMAQRYIRQMXGR-PRWKNARSSA-N
MW449.39 g/mol
LogP2.94
Rot. Bonds5

About [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate

[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate (PubChem CID 95788343) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
PubChem CID95788343
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
SMILESC[C@H](OC(=O)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O5/c1-11(16(28)25-15-6-4-3-5-14(15)21(22,23)24)32-17(29)12-7-9-13(10-8-12)20(2)18(30)26-19(31)27-20/h3-11H,1-2H3,(H,25,28)(H2,26,27,30,31)/t11-,20+/m0/s1
InChIKeyNLMAQRYIRQMXGR-PRWKNARSSA-N
XLogP2.94
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55421009
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-bromobenzoate
CID 4078033
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497216
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 46629744
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7796422
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975917

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate (CID 95788343) is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate is C[C@H](OC(=O)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The InChIKey is NLMAQRYIRQMXGR-PRWKNARSSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c1-11(16(28)25-15-6-4-3-5-14(15)21(22,23)24)32-17(29)12-7-9-13(10-8-12)20(2)18(30)26-19(31)27-20/h3-11H,1-2H3,(H,25,28)(H2,26,27,30,31)/t11-,20+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate has a molecular weight of 449.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate is sourced from PubChem (CID 95788343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).