[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate

C25H23F3N2O3 — CID 2347853

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3/c1-16(2)19-10-3-5-12-21(19)30-23(31)15-33-24(32)20-11-4-6-13-22(20)29-18-9-7-8-17(14-18)25(26,27)28/h3-14,16,29H,15H2,1-2H3,(H,30,31)
InChIKeyOVIPZYXEAZUSNS-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.37
Rot. Bonds7

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 2347853) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID2347853
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3/c1-16(2)19-10-3-5-12-21(19)30-23(31)15-33-24(32)20-11-4-6-13-22(20)29-18-9-7-8-17(14-18)25(26,27)28/h3-14,16,29H,15H2,1-2H3,(H,30,31)
InChIKeyOVIPZYXEAZUSNS-UHFFFAOYSA-N
XLogP6.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752683
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 6601288
N-(2-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7965138
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2382911
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
CID 108956085

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate (CID 2347853) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate is CC(C)c1ccccc1NC(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is OVIPZYXEAZUSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16(2)19-10-3-5-12-21(19)30-23(31)15-33-24(32)20-11-4-6-13-22(20)29-18-9-7-8-17(14-18)25(26,27)28/h3-14,16,29H,15H2,1-2H3,(H,30,31).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 456.46 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 2347853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).