[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C23H21F3N2O5 — CID 55310123

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccccc1C(=O)OC(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O5/c1-13-19(14(2)33-28-13)12-31-20-10-5-4-9-18(20)22(30)32-15(3)21(29)27-17-8-6-7-16(11-17)23(24,25)26/h4-11,15H,12H2,1-3H3,(H,27,29)
InChIKeyQRWJXUNTSLEDKW-UHFFFAOYSA-N
MW462.42 g/mol
LogP5.07
Rot. Bonds7

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 55310123) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID55310123
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccccc1C(=O)OC(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O5/c1-13-19(14(2)33-28-13)12-31-20-10-5-4-9-18(20)22(30)32-15(3)21(29)27-17-8-6-7-16(11-17)23(24,25)26/h4-11,15H,12H2,1-3H3,(H,27,29)
InChIKeyQRWJXUNTSLEDKW-UHFFFAOYSA-N
XLogP5.07
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55310114
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55422617
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 35892647
N-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 9465498
N-(3-bromophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 36900169
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 46675040
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4559075
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(hydroxymethyl)phenyl]benzamide
CID 112766562
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2367425
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55420957
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 55327219

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 55310123) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccccc1C(=O)OC(C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is QRWJXUNTSLEDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-13-19(14(2)33-28-13)12-31-20-10-5-4-9-18(20)22(30)32-15(3)21(29)27-17-8-6-7-16(11-17)23(24,25)26/h4-11,15H,12H2,1-3H3,(H,27,29).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 462.42 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55310123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).