N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide

C13H13ClF3N3O3 — CID 108515874

IUPACN'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3N3O3/c1-7(21)20(5-4-18)12(23)11(22)19-8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6H,4-5,18H2,1H3,(H,19,22)
InChIKeyYAXRXEBPLZVXBS-UHFFFAOYSA-N
MW351.71 g/mol
LogP1.63
Rot. Bonds3

About N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide

N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide (PubChem CID 108515874) has the molecular formula C13H13ClF3N3O3 and a molecular weight of 351.71 g/mol. Its IUPAC name is N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
PubChem CID108515874
Molecular FormulaC13H13ClF3N3O3
Molecular Weight351.71 g/mol
Exact Mass351.06
IUPAC NameN'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3N3O3/c1-7(21)20(5-4-18)12(23)11(22)19-8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6H,4-5,18H2,1H3,(H,19,22)
InChIKeyYAXRXEBPLZVXBS-UHFFFAOYSA-N
XLogP1.63
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515875
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119675447
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108985659
methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108528160
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
3-[acetyl(propyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113115089
N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide
CID 108513563
N'-(4-chloro-2-methylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515804
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
2-[acetyl(butyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 113158787
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)oxamide
CID 108507170

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide (CID 108515874) is N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide is CC(=O)N(CCN)C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is YAXRXEBPLZVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O3/c1-7(21)20(5-4-18)12(23)11(22)19-8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6H,4-5,18H2,1H3,(H,19,22).
What are the key properties of N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 351.71 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 108515874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).