N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide

C13H14F3N3O2 — CID 81308854

IUPACN-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESCN(CCC#N)C(=O)CCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H14F3N3O2/c1-18(8-3-7-17)11(20)6-9-19-10(13(14,15)16)4-2-5-12(19)21/h2,4-5H,3,6,8-9H2,1H3
InChIKeyGRQRJUILRQELBO-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.63
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide

N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide (PubChem CID 81308854) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide
PubChem CID81308854
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide
SMILESCN(CCC#N)C(=O)CCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H14F3N3O2/c1-18(8-3-7-17)11(20)6-9-19-10(13(14,15)16)4-2-5-12(19)21/h2,4-5H,3,6,8-9H2,1H3
InChIKeyGRQRJUILRQELBO-UHFFFAOYSA-N
XLogP1.63
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide (CID 81308854) is N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide is CN(CCC#N)C(=O)CCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide?
The InChIKey is GRQRJUILRQELBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-18(8-3-7-17)11(20)6-9-19-10(13(14,15)16)4-2-5-12(19)21/h2,4-5H,3,6,8-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide?
N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide has a molecular weight of 301.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanamide is sourced from PubChem (CID 81308854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).