N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide

C13H13F3N4O2 — CID 119044033

IUPACN'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide
SMILESCC(CC#N)N(C)C(=O)C(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H13F3N4O2/c1-8(5-6-17)20(2)12(22)11(21)19-9-3-4-10(18-7-9)13(14,15)16/h3-4,7-8H,5H2,1-2H3,(H,19,21)
InChIKeyFZSHEZMCPWWVEP-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.80
Rot. Bonds3

About N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide

N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide (PubChem CID 119044033) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide.

Molecular Properties

Compound NameN'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide
PubChem CID119044033
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC NameN'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide
SMILESCC(CC#N)N(C)C(=O)C(=O)Nc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H13F3N4O2/c1-8(5-6-17)20(2)12(22)11(21)19-9-3-4-10(18-7-9)13(14,15)16/h3-4,7-8H,5H2,1-2H3,(H,19,21)
InChIKeyFZSHEZMCPWWVEP-UHFFFAOYSA-N
XLogP1.80
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99631966
N-[(2R)-2-hydroxypropyl]-N'-[6-(trifluoromethyl)-3-pyridinyl]oxamide
CID 124652117
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
N-(3-bromophenyl)-N'-[(2S)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381790
2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82706557
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
N-(1-cyanopropan-2-yl)-N-methyl-5-(methylamino)pyridine-2-carboxamide
CID 104641279
N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
CID 119044037
N-(2-chloro-4-methylphenyl)-N'-[(2R)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381802
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026
N'-[(2S)-1-cyanopropan-2-yl]-N'-methyl-N-[2-(2-methylphenyl)pyrazol-3-yl]oxamide
CID 124574173
3-amino-N-[6-(trifluoromethyl)-3-pyridinyl]hexanamide
CID 82817087

Frequently Asked Questions

What is the IUPAC name of N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide?
The IUPAC name of N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide (CID 119044033) is N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide.
What is the SMILES notation for N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide?
The canonical SMILES for N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide is CC(CC#N)N(C)C(=O)C(=O)Nc1ccc(C(F)(F)F)nc1.
What is the InChIKey of N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide?
The InChIKey is FZSHEZMCPWWVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-8(5-6-17)20(2)12(22)11(21)19-9-3-4-10(18-7-9)13(14,15)16/h3-4,7-8H,5H2,1-2H3,(H,19,21).
What are the key properties of N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide?
N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide has a molecular weight of 314.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-cyanopropan-2-yl)-N'-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]oxamide is sourced from PubChem (CID 119044033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).