[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate

C23H14ClF3N2O3 — CID 2355350

IUPAC[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C23H14ClF3N2O3/c24-18-11-10-17(23(25,26)27)12-19(18)29-21(30)20(15-4-2-1-3-5-15)32-22(31)16-8-6-14(13-28)7-9-16/h1-12,20H,(H,29,30)/t20-/m1/s1
InChIKeyAXIDDHALPWSATC-HXUWFJFHSA-N
MW458.82 g/mol
LogP5.77
Rot. Bonds5

About [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate

[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate (PubChem CID 2355350) has the molecular formula C23H14ClF3N2O3 and a molecular weight of 458.82 g/mol. Its IUPAC name is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
PubChem CID2355350
Molecular FormulaC23H14ClF3N2O3
Molecular Weight458.82 g/mol
Exact Mass458.06
IUPAC Name[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C23H14ClF3N2O3/c24-18-11-10-17(23(25,26)27)12-19(18)29-21(30)20(15-4-2-1-3-5-15)32-22(31)16-8-6-14(13-28)7-9-16/h1-12,20H,(H,29,30)/t20-/m1/s1
InChIKeyAXIDDHALPWSATC-HXUWFJFHSA-N
XLogP5.77
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.77
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
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 3575715
[(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] 2,6-difluorobenzoate
CID 2367295
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-cyano-2-methoxyphenoxy)-2-phenylacetamide
CID 41155502
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172
[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
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
CID 2360642
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 98419618
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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate?
The IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate (CID 2355350) is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate.
What is the SMILES notation for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate?
The canonical SMILES for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate?
The InChIKey is AXIDDHALPWSATC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H14ClF3N2O3/c24-18-11-10-17(23(25,26)27)12-19(18)29-21(30)20(15-4-2-1-3-5-15)32-22(31)16-8-6-14(13-28)7-9-16/h1-12,20H,(H,29,30)/t20-/m1/s1.
What are the key properties of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate?
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate has a molecular weight of 458.82 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate is sourced from PubChem (CID 2355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).