[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

C17H17F3N4O3 — CID 55701334

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O3/c1-11(27-14(25)7-10-23-16-21-8-2-9-22-16)15(26)24-13-5-3-12(4-6-13)17(18,19)20/h2-6,8-9,11H,7,10H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyWEPROIUGOZMGQY-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.87
Rot. Bonds7

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 55701334) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
PubChem CID55701334
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(OC(=O)CCNc1ncccn1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O3/c1-11(27-14(25)7-10-23-16-21-8-2-9-22-16)15(26)24-13-5-3-12(4-6-13)17(18,19)20/h2-6,8-9,11H,7,10H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyWEPROIUGOZMGQY-UHFFFAOYSA-N
XLogP2.87
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701436
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
CID 7950830
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999257
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999930
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791659
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-cyclopentylacetate
CID 7722404
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609129
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
CID 46812038
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55998590

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate (CID 55701334) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is CC(OC(=O)CCNc1ncccn1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is WEPROIUGOZMGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-11(27-14(25)7-10-23-16-21-8-2-9-22-16)15(26)24-13-5-3-12(4-6-13)17(18,19)20/h2-6,8-9,11H,7,10H2,1H3,(H,24,26)(H,21,22,23).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 382.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 55701334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).