[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate

C22H15Cl2F3N2O3 — CID 2386513

IUPAC[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H15Cl2F3N2O3/c23-13-6-8-15(18(28)10-13)21(31)32-19(12-4-2-1-3-5-12)20(30)29-14-7-9-17(24)16(11-14)22(25,26)27/h1-11,19H,28H2,(H,29,30)/t19-/m1/s1
InChIKeyRALCWJGZENQMSC-LJQANCHMSA-N
MW483.27 g/mol
LogP6.13
Rot. Bonds5

About [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate

[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate (PubChem CID 2386513) has the molecular formula C22H15Cl2F3N2O3 and a molecular weight of 483.27 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
PubChem CID2386513
Molecular FormulaC22H15Cl2F3N2O3
Molecular Weight483.27 g/mol
Exact Mass482.04
IUPAC Name[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H15Cl2F3N2O3/c23-13-6-8-15(18(28)10-13)21(31)32-19(12-4-2-1-3-5-12)20(30)29-14-7-9-17(24)16(11-14)22(25,26)27/h1-11,19H,28H2,(H,29,30)/t19-/m1/s1
InChIKeyRALCWJGZENQMSC-LJQANCHMSA-N
XLogP6.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.27
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 25418690
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3,4,5-trimethoxybenzoate
CID 2394682
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5201232
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 6-acetamidopyridine-2-carboxylate
CID 42933146
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 42524321
4-O-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 5183522
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2392123
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2479919
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 41259386
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 4210423

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate (CID 2386513) is [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate?
The InChIKey is RALCWJGZENQMSC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O3/c23-13-6-8-15(18(28)10-13)21(31)32-19(12-4-2-1-3-5-12)20(30)29-14-7-9-17(24)16(11-14)22(25,26)27/h1-11,19H,28H2,(H,29,30)/t19-/m1/s1.
What are the key properties of [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate?
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate has a molecular weight of 483.27 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 2386513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).