[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C21H18F3N3O6 — CID 55379806

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(OC(=O)CCn1c(=O)oc2ccccc21)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H18F3N3O6/c1-11(20(30)25-10-16(28)26-13-7-6-12(22)18(23)19(13)24)32-17(29)8-9-27-14-4-2-3-5-15(14)33-21(27)31/h2-7,11H,8-10H2,1H3,(H,25,30)(H,26,28)
InChIKeyWTVRAZYVAWMRPQ-UHFFFAOYSA-N
MW465.38 g/mol
LogP2.09
Rot. Bonds8

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 55379806) has the molecular formula C21H18F3N3O6 and a molecular weight of 465.38 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID55379806
Molecular FormulaC21H18F3N3O6
Molecular Weight465.38 g/mol
Exact Mass465.11
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(OC(=O)CCn1c(=O)oc2ccccc21)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H18F3N3O6/c1-11(20(30)25-10-16(28)26-13-7-6-12(22)18(23)19(13)24)32-17(29)8-9-27-14-4-2-3-5-15(14)33-21(27)31/h2-7,11H,8-10H2,1H3,(H,25,30)(H,26,28)
InChIKeyWTVRAZYVAWMRPQ-UHFFFAOYSA-N
XLogP2.09
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383560
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383536
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383558
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727671
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55419863
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 55379806) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(OC(=O)CCn1c(=O)oc2ccccc21)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is WTVRAZYVAWMRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O6/c1-11(20(30)25-10-16(28)26-13-7-6-12(22)18(23)19(13)24)32-17(29)8-9-27-14-4-2-3-5-15(14)33-21(27)31/h2-7,11H,8-10H2,1H3,(H,25,30)(H,26,28).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 465.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 55379806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).