[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate

C25H19ClF3NO4 — CID 126185459

IUPAC[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H19ClF3NO4/c26-19-12-11-18(25(27,28)29)15-20(19)30-21(31)13-14-22(32)34-24(17-9-5-2-6-10-17)23(33)16-7-3-1-4-8-16/h1-12,15,24H,13-14H2,(H,30,31)/t24-/m1/s1
InChIKeyPSTOFFOQKNGICQ-XMMPIXPASA-N
MW489.88 g/mol
LogP6.24
Rot. Bonds8

About [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate

[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate (PubChem CID 126185459) has the molecular formula C25H19ClF3NO4 and a molecular weight of 489.88 g/mol. Its IUPAC name is [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
PubChem CID126185459
Molecular FormulaC25H19ClF3NO4
Molecular Weight489.88 g/mol
Exact Mass489.10
IUPAC Name[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H19ClF3NO4/c26-19-12-11-18(25(27,28)29)15-20(19)30-21(31)13-14-22(32)34-24(17-9-5-2-6-10-17)23(33)16-7-3-1-4-8-16/h1-12,15,24H,13-14H2,(H,30,31)/t24-/m1/s1
InChIKeyPSTOFFOQKNGICQ-XMMPIXPASA-N
XLogP6.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate with MolForge

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Related Compounds

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
CID 4005451
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
CID 2431209
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-anilino-4-oxobutanoate
CID 126184580
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2935695
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
[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] 2,6-difluorobenzoate
CID 2367295
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
(2-anilino-2-oxoethyl) 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 17258688

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
The IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate (CID 126185459) is [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
The canonical SMILES for [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate is O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
The InChIKey is PSTOFFOQKNGICQ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H19ClF3NO4/c26-19-12-11-18(25(27,28)29)15-20(19)30-21(31)13-14-22(32)34-24(17-9-5-2-6-10-17)23(33)16-7-3-1-4-8-16/h1-12,15,24H,13-14H2,(H,30,31)/t24-/m1/s1.
What are the key properties of [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate?
[(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate has a molecular weight of 489.88 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1,2-diphenylethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 126185459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).