3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one

C17H24F2N2O2 — CID 156728660

IUPAC3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one
SMILESCC1CCC(=O)C(n2cc(CCN(C)C)cc(C(F)F)c2=O)C1
InChIInChI=1S/C17H24F2N2O2/c1-11-4-5-15(22)14(8-11)21-10-12(6-7-20(2)3)9-13(16(18)19)17(21)23/h9-11,14,16H,4-8H2,1-3H3
InChIKeyVQEOAVDZQOIIIB-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.82
Rot. Bonds5

About 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one

3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one (PubChem CID 156728660) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one
PubChem CID156728660
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one
SMILESCC1CCC(=O)C(n2cc(CCN(C)C)cc(C(F)F)c2=O)C1
InChIInChI=1S/C17H24F2N2O2/c1-11-4-5-15(22)14(8-11)21-10-12(6-7-20(2)3)9-13(16(18)19)17(21)23/h9-11,14,16H,4-8H2,1-3H3
InChIKeyVQEOAVDZQOIIIB-UHFFFAOYSA-N
XLogP2.82
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one?
The IUPAC name of 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one (CID 156728660) is 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one.
What is the SMILES notation for 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one?
The canonical SMILES for 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one is CC1CCC(=O)C(n2cc(CCN(C)C)cc(C(F)F)c2=O)C1.
What is the InChIKey of 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one?
The InChIKey is VQEOAVDZQOIIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-11-4-5-15(22)14(8-11)21-10-12(6-7-20(2)3)9-13(16(18)19)17(21)23/h9-11,14,16H,4-8H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one?
3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one has a molecular weight of 326.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-1-(5-methyl-2-oxocyclohexyl)pyridin-2-one is sourced from PubChem (CID 156728660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).