[(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate

C21H19ClF3NO4 — CID 50916664

IUPAC[(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H19ClF3NO4/c1-20(2,3)19(29)30-16(12-7-5-4-6-8-12)18(28)26-15-10-9-13(22)11-14(15)17(27)21(23,24)25/h4-11,16H,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyMFMXRDCYQMEWIE-MRXNPFEDSA-N
MW441.83 g/mol
LogP5.35
Rot. Bonds5

About [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate

[(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate (PubChem CID 50916664) has the molecular formula C21H19ClF3NO4 and a molecular weight of 441.83 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
PubChem CID50916664
Molecular FormulaC21H19ClF3NO4
Molecular Weight441.83 g/mol
Exact Mass441.10
IUPAC Name[(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H19ClF3NO4/c1-20(2,3)19(29)30-16(12-7-5-4-6-8-12)18(28)26-15-10-9-13(22)11-14(15)17(27)21(23,24)25/h4-11,16H,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyMFMXRDCYQMEWIE-MRXNPFEDSA-N
XLogP5.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.83
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate (CID 50916664) is [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
The InChIKey is MFMXRDCYQMEWIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19ClF3NO4/c1-20(2,3)19(29)30-16(12-7-5-4-6-8-12)18(28)26-15-10-9-13(22)11-14(15)17(27)21(23,24)25/h4-11,16H,1-3H3,(H,26,28)/t16-/m1/s1.
What are the key properties of [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate?
[(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate has a molecular weight of 441.83 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-chloro-2-(2,2,2-trifluoroacetyl)anilino]-2-oxo-1-phenylethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 50916664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).