[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H19F3N2O5 — CID 46648771

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H19F3N2O5/c1-13-20(29)26(16-7-2-3-8-17(16)31-13)10-9-19(28)30-12-18(27)25-15-6-4-5-14(11-15)21(22,23)24/h2-8,11,13H,9-10,12H2,1H3,(H,25,27)
InChIKeyXXZBVFGLWHCADO-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.39
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46648771) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46648771
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC1Oc2ccccc2N(CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H19F3N2O5/c1-13-20(29)26(16-7-2-3-8-17(16)31-13)10-9-19(28)30-12-18(27)25-15-6-4-5-14(11-15)21(22,23)24/h2-8,11,13H,9-10,12H2,1H3,(H,25,27)
InChIKeyXXZBVFGLWHCADO-UHFFFAOYSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46650801
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649302
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649350
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649242
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649269
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55472501
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940020
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46648771) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is XXZBVFGLWHCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-13-20(29)26(16-7-2-3-8-17(16)31-13)10-9-19(28)30-12-18(27)25-15-6-4-5-14(11-15)21(22,23)24/h2-8,11,13H,9-10,12H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 436.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46648771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).