N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide

C12H12F3N3O2 — CID 86859448

IUPACN-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESCCN(CC#N)C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H12F3N3O2/c1-2-17(7-5-16)10(19)8-18-6-3-4-9(11(18)20)12(13,14)15/h3-4,6H,2,7-8H2,1H3
InChIKeyKJKYNTNPRJYNIK-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.24
Rot. Bonds4

About N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide

N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 86859448) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
PubChem CID86859448
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC NameN-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESCCN(CC#N)C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C12H12F3N3O2/c1-2-17(7-5-16)10(19)8-18-6-3-4-9(11(18)20)12(13,14)15/h3-4,6H,2,7-8H2,1H3
InChIKeyKJKYNTNPRJYNIK-UHFFFAOYSA-N
XLogP1.24
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide (CID 86859448) is N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide is CCN(CC#N)C(=O)Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
The InChIKey is KJKYNTNPRJYNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-2-17(7-5-16)10(19)8-18-6-3-4-9(11(18)20)12(13,14)15/h3-4,6H,2,7-8H2,1H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide?
N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 287.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 86859448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).