[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C20H16F6N2O4 — CID 29406989

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F6N2O4/c1-28(2)17(30)11-3-5-15(6-4-11)27-16(29)10-32-18(31)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H,27,29)
InChIKeyRFVHWHZOEYWFNG-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.22
Rot. Bonds5

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 29406989) has the molecular formula C20H16F6N2O4 and a molecular weight of 462.35 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID29406989
Molecular FormulaC20H16F6N2O4
Molecular Weight462.35 g/mol
Exact Mass462.10
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F6N2O4/c1-28(2)17(30)11-3-5-15(6-4-11)27-16(29)10-32-18(31)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H,27,29)
InChIKeyRFVHWHZOEYWFNG-UHFFFAOYSA-N
XLogP4.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752504
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561915
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538268
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7782647
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648672

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 29406989) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is RFVHWHZOEYWFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O4/c1-28(2)17(30)11-3-5-15(6-4-11)27-16(29)10-32-18(31)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H,27,29).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 462.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 29406989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).