[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate

C21H14ClF3N2O3 — CID 3575715

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
SMILESO=C(OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1cccnc1
InChIInChI=1S/C21H14ClF3N2O3/c22-16-9-8-15(21(23,24)25)11-17(16)27-19(28)18(13-5-2-1-3-6-13)30-20(29)14-7-4-10-26-12-14/h1-12,18H,(H,27,28)
InChIKeyUGJRUCMHRYFKLM-UHFFFAOYSA-N
MW434.80 g/mol
LogP5.29
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate (PubChem CID 3575715) has the molecular formula C21H14ClF3N2O3 and a molecular weight of 434.80 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
PubChem CID3575715
Molecular FormulaC21H14ClF3N2O3
Molecular Weight434.80 g/mol
Exact Mass434.06
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
SMILESO=C(OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1cccnc1
InChIInChI=1S/C21H14ClF3N2O3/c22-16-9-8-15(21(23,24)25)11-17(16)27-19(28)18(13-5-2-1-3-6-13)30-20(29)14-7-4-10-26-12-14/h1-12,18H,(H,27,28)
InChIKeyUGJRUCMHRYFKLM-UHFFFAOYSA-N
XLogP5.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
CID 2431209
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2367295
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
CID 4005451
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525212
4-O-[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2411272
[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126185459
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 98419618
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate (CID 3575715) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate is O=C(OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1cccnc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
The InChIKey is UGJRUCMHRYFKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3/c22-16-9-8-15(21(23,24)25)11-17(16)27-19(28)18(13-5-2-1-3-6-13)30-20(29)14-7-4-10-26-12-14/h1-12,18H,(H,27,28).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate has a molecular weight of 434.80 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate is sourced from PubChem (CID 3575715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).