[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C21H18F3N3O4 — CID 35650213

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)16-9-7-15(8-10-16)20(30)26-13-19(29)31-14-18(28)27(12-4-11-25)17-5-2-1-3-6-17/h1-3,5-10H,4,12-14H2,(H,26,30)
InChIKeyDAZLIIMHVOTRTJ-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.93
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 35650213) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID35650213
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)16-9-7-15(8-10-16)20(30)26-13-19(29)31-14-18(28)27(12-4-11-25)17-5-2-1-3-6-17/h1-3,5-10H,4,12-14H2,(H,26,30)
InChIKeyDAZLIIMHVOTRTJ-UHFFFAOYSA-N
XLogP2.93
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883552
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878567
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881034
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 41215375
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 2338179
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 27323808

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 35650213) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is DAZLIIMHVOTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)16-9-7-15(8-10-16)20(30)26-13-19(29)31-14-18(28)27(12-4-11-25)17-5-2-1-3-6-17/h1-3,5-10H,4,12-14H2,(H,26,30).
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 433.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 35650213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).