N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide

C10H6F3N3O2 — CID 62811653

IUPACN-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide
SMILESN#CCNC(=O)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F3N3O2/c11-6-3-5(4-7(12)8(6)13)16-10(18)9(17)15-2-1-14/h3-4H,2H2,(H,15,17)(H,16,18)
InChIKeyXMFCEXBEYBMVCN-UHFFFAOYSA-N
MW257.17 g/mol
LogP0.68
Rot. Bonds2

About N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide

N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide (PubChem CID 62811653) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide
PubChem CID62811653
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC NameN-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide
SMILESN#CCNC(=O)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F3N3O2/c11-6-3-5(4-7(12)8(6)13)16-10(18)9(17)15-2-1-14/h3-4H,2H2,(H,15,17)(H,16,18)
InChIKeyXMFCEXBEYBMVCN-UHFFFAOYSA-N
XLogP0.68
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyanomethyl)-N'-(3-fluoro-5-nitrophenyl)oxamide
CID 107335260
N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide
CID 63037708
N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934
N-(cyanomethyl)-N'-(4-methylsulfonylphenyl)oxamide
CID 43315997
N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide
CID 43316088
N'-(4-chloro-3-methoxyphenyl)-N-(cyanomethyl)oxamide
CID 107621880
N-(cyanomethyl)-N'-pyridin-3-yloxamide
CID 43315640
2-(methylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 62813194
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide (CID 62811653) is N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide is N#CCNC(=O)C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide?
The InChIKey is XMFCEXBEYBMVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-6-3-5(4-7(12)8(6)13)16-10(18)9(17)15-2-1-14/h3-4H,2H2,(H,15,17)(H,16,18).
What are the key properties of N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide?
N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide has a molecular weight of 257.17 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide is sourced from PubChem (CID 62811653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).