[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate

C20H16F3N3O3 — CID 8552639

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3N3O3/c1-13-10-11-24-26(13)17-8-2-14(3-9-17)19(28)29-12-18(27)25-16-6-4-15(5-7-16)20(21,22)23/h2-11H,12H2,1H3,(H,25,27)
InChIKeyMIMSXJMSHXDBRM-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.00
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8552639) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8552639
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3N3O3/c1-13-10-11-24-26(13)17-8-2-14(3-9-17)19(28)29-12-18(27)25-16-6-4-15(5-7-16)20(21,22)23/h2-11H,12H2,1H3,(H,25,27)
InChIKeyMIMSXJMSHXDBRM-UHFFFAOYSA-N
XLogP4.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553367
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380664
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380656
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35309859
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552225
[2-(2-benzylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35308448
2-chloro-N-[4-(5-methylpyrazol-1-yl)phenyl]acetamide
CID 166432157
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554472

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8552639) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is MIMSXJMSHXDBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-13-10-11-24-26(13)17-8-2-14(3-9-17)19(28)29-12-18(27)25-16-6-4-15(5-7-16)20(21,22)23/h2-11H,12H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 403.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8552639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).