[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate

C20H18ClF3N2O4 — CID 46819628

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C20H18ClF3N2O4/c1-12(25-19(29)13-6-3-2-4-7-13)10-17(28)30-11-16(27)26-18-14(20(22,23)24)8-5-9-15(18)21/h2-9,12H,10-11H2,1H3,(H,25,29)(H,26,27)
InChIKeyVMSSCOLCZBMSQD-UHFFFAOYSA-N
MW442.82 g/mol
LogP4.05
Rot. Bonds7

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate (PubChem CID 46819628) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate
PubChem CID46819628
Molecular FormulaC20H18ClF3N2O4
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C20H18ClF3N2O4/c1-12(25-19(29)13-6-3-2-4-7-13)10-17(28)30-11-16(27)26-18-14(20(22,23)24)8-5-9-15(18)21/h2-9,12H,10-11H2,1H3,(H,25,29)(H,26,27)
InChIKeyVMSSCOLCZBMSQD-UHFFFAOYSA-N
XLogP4.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 16565506
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625515
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 35985498
2-oxopropyl 3-benzamidobutanoate
CID 46819800
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
CID 55379808
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 16543888
[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
CID 46819830
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698551
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668586
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42041294
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79204589

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate (CID 46819628) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate is CC(CC(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F)NC(=O)c1ccccc1.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate?
The InChIKey is VMSSCOLCZBMSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4/c1-12(25-19(29)13-6-3-2-4-7-13)10-17(28)30-11-16(27)26-18-14(20(22,23)24)8-5-9-15(18)21/h2-9,12H,10-11H2,1H3,(H,25,29)(H,26,27).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate has a molecular weight of 442.82 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate is sourced from PubChem (CID 46819628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).