[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

C20H15ClF3N3O4 — CID 55444173

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(COC(=O)CCn1ncc(=O)c2ccccc21)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4/c21-14-6-3-5-13(20(22,23)24)19(14)26-17(29)11-31-18(30)8-9-27-15-7-2-1-4-12(15)16(28)10-25-27/h1-7,10H,8-9,11H2,(H,26,29)
InChIKeyYVWUFUUBVXSIKR-UHFFFAOYSA-N
MW453.80 g/mol
LogP3.64
Rot. Bonds6

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 55444173) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID55444173
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(COC(=O)CCn1ncc(=O)c2ccccc21)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H15ClF3N3O4/c21-14-6-3-5-13(20(22,23)24)19(14)26-17(29)11-31-18(30)8-9-27-15-7-2-1-4-12(15)16(28)10-25-27/h1-7,10H,8-9,11H2,(H,26,29)
InChIKeyYVWUFUUBVXSIKR-UHFFFAOYSA-N
XLogP3.64
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444215
(2-anilino-2-oxoethyl) 3-(4-oxocinnolin-1-yl)propanoate
CID 55444031
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444259
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444194
N-(3-chloro-2-methylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51254629
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444106
ethyl 4-ethyl-5-methyl-2-[[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 55444307
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444155
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
3-(4-oxocinnolin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18097743
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42041294
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33356940

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (CID 55444173) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is O=C(COC(=O)CCn1ncc(=O)c2ccccc21)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is YVWUFUUBVXSIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-14-6-3-5-13(20(22,23)24)19(14)26-17(29)11-31-18(30)8-9-27-15-7-2-1-4-12(15)16(28)10-25-27/h1-7,10H,8-9,11H2,(H,26,29).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 453.80 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 55444173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).