[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate

C20H15F3N2O4 — CID 40690715

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccc2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)29-17-9-5-15(6-10-17)24-18(26)13-28-19(27)14-3-7-16(8-4-14)25-11-1-2-12-25/h1-12H,13H2,(H,24,26)
InChIKeyJRIDEZAIVHUVDE-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.17
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate (PubChem CID 40690715) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate
PubChem CID40690715
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(-n2cccc2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O4/c21-20(22,23)29-17-9-5-15(6-10-17)24-18(26)13-28-19(27)14-3-7-16(8-4-14)25-11-1-2-12-25/h1-12H,13H2,(H,24,26)
InChIKeyJRIDEZAIVHUVDE-UHFFFAOYSA-N
XLogP4.17
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815244
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 2629196
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522398
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010507
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2399946

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate (CID 40690715) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate is O=C(COC(=O)c1ccc(-n2cccc2)cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate?
The InChIKey is JRIDEZAIVHUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c21-20(22,23)29-17-9-5-15(6-10-17)24-18(26)13-28-19(27)14-3-7-16(8-4-14)25-11-1-2-12-25/h1-12H,13H2,(H,24,26).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate has a molecular weight of 404.34 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 40690715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).