[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate

C29H19ClF3NO4 — CID 2431209

IUPAC[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
SMILESO=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C29H19ClF3NO4/c30-23-16-15-20(29(31,32)33)17-24(23)34-27(36)26(19-11-5-2-6-12-19)38-28(37)22-14-8-7-13-21(22)25(35)18-9-3-1-4-10-18/h1-17,26H,(H,34,36)/t26-/m0/s1
InChIKeyGBFMPKCIJHWQDB-SANMLTNESA-N
MW537.92 g/mol
LogP7.13
Rot. Bonds7

About [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate (PubChem CID 2431209) has the molecular formula C29H19ClF3NO4 and a molecular weight of 537.92 g/mol. Its IUPAC name is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
PubChem CID2431209
Molecular FormulaC29H19ClF3NO4
Molecular Weight537.92 g/mol
Exact Mass537.10
IUPAC Name[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
SMILESO=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C29H19ClF3NO4/c30-23-16-15-20(29(31,32)33)17-24(23)34-27(36)26(19-11-5-2-6-12-19)38-28(37)22-14-8-7-13-21(22)25(35)18-9-3-1-4-10-18/h1-17,26H,(H,34,36)/t26-/m0/s1
InChIKeyGBFMPKCIJHWQDB-SANMLTNESA-N
XLogP7.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 57.13
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
[(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] pyridine-3-carboxylate
CID 3575715
[(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
[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
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
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525212
[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126185459
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 98419618

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate?
The IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate (CID 2431209) is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate.
What is the SMILES notation for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate?
The canonical SMILES for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate is O=C(O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate?
The InChIKey is GBFMPKCIJHWQDB-SANMLTNESA-N. The full InChI is InChI=1S/C29H19ClF3NO4/c30-23-16-15-20(29(31,32)33)17-24(23)34-27(36)26(19-11-5-2-6-12-19)38-28(37)22-14-8-7-13-21(22)25(35)18-9-3-1-4-10-18/h1-17,26H,(H,34,36)/t26-/m0/s1.
What are the key properties of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate?
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate has a molecular weight of 537.92 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate is sourced from PubChem (CID 2431209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).