[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate

C22H15ClF3NO3 — CID 2360642

IUPAC[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
SMILESO=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClF3NO3/c23-17-11-9-15(10-12-17)21(29)30-19(14-5-2-1-3-6-14)20(28)27-18-8-4-7-16(13-18)22(24,25)26/h1-13,19H,(H,27,28)/t19-/m1/s1
InChIKeyTXWIBAZSCUQREK-LJQANCHMSA-N
MW433.81 g/mol
LogP5.90
Rot. Bonds5

About [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate

[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate (PubChem CID 2360642) has the molecular formula C22H15ClF3NO3 and a molecular weight of 433.81 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
PubChem CID2360642
Molecular FormulaC22H15ClF3NO3
Molecular Weight433.81 g/mol
Exact Mass433.07
IUPAC Name[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
SMILESO=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClF3NO3/c23-17-11-9-15(10-12-17)21(29)30-19(14-5-2-1-3-6-14)20(28)27-18-8-4-7-16(13-18)22(24,25)26/h1-13,19H,(H,27,28)/t19-/m1/s1
InChIKeyTXWIBAZSCUQREK-LJQANCHMSA-N
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.81
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2467611
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-methoxypyridine-3-carboxylate
CID 55556432
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 24631108
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2126354
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate (CID 2360642) is [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate is O=C(O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate?
The InChIKey is TXWIBAZSCUQREK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15ClF3NO3/c23-17-11-9-15(10-12-17)21(29)30-19(14-5-2-1-3-6-14)20(28)27-18-8-4-7-16(13-18)22(24,25)26/h1-13,19H,(H,27,28)/t19-/m1/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate?
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate has a molecular weight of 433.81 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate is sourced from PubChem (CID 2360642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).