[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate

C22H13ClF5NO3 — CID 2367295

IUPAC[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
SMILESO=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1c(F)cccc1F
InChIInChI=1S/C22H13ClF5NO3/c23-14-10-9-13(22(26,27)28)11-17(14)29-20(30)19(12-5-2-1-3-6-12)32-21(31)18-15(24)7-4-8-16(18)25/h1-11,19H,(H,29,30)/t19-/m1/s1
InChIKeyINLWXJUNUGBSBG-LJQANCHMSA-N
MW469.79 g/mol
LogP6.17
Rot. Bonds5

About [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate

[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate (PubChem CID 2367295) has the molecular formula C22H13ClF5NO3 and a molecular weight of 469.79 g/mol. Its IUPAC name is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
PubChem CID2367295
Molecular FormulaC22H13ClF5NO3
Molecular Weight469.79 g/mol
Exact Mass469.05
IUPAC Name[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
SMILESO=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1c(F)cccc1F
InChIInChI=1S/C22H13ClF5NO3/c23-14-10-9-13(22(26,27)28)11-17(14)29-20(30)19(12-5-2-1-3-6-12)32-21(31)18-15(24)7-4-8-16(18)25/h1-11,19H,(H,29,30)/t19-/m1/s1
InChIKeyINLWXJUNUGBSBG-LJQANCHMSA-N
XLogP6.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.79
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
CID 2431209
[(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
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350
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] 2-phenylsulfanylacetate
CID 4005451
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525212
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium
CID 9357594
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate (CID 2367295) is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The canonical SMILES for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate is O=C(O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1c(F)cccc1F.
What is the InChIKey of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
The InChIKey is INLWXJUNUGBSBG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H13ClF5NO3/c23-14-10-9-13(22(26,27)28)11-17(14)29-20(30)19(12-5-2-1-3-6-12)32-21(31)18-15(24)7-4-8-16(18)25/h1-11,19H,(H,29,30)/t19-/m1/s1.
What are the key properties of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate?
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate has a molecular weight of 469.79 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2367295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).