1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

C16H20F3N3O3 — CID 55542843

IUPAC1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)C(=O)N1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C16H20F3N3O3/c1-11(2)14(24)21-8-6-20(7-9-21)13(23)10-22-5-3-4-12(15(22)25)16(17,18)19/h3-5,11H,6-10H2,1-2H3
InChIKeyPELWMYFKUOLPGJ-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.19
Rot. Bonds3

About 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 55542843) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID55542843
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCC(C)C(=O)N1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C16H20F3N3O3/c1-11(2)14(24)21-8-6-20(7-9-21)13(23)10-22-5-3-4-12(15(22)25)16(17,18)19/h3-5,11H,6-10H2,1-2H3
InChIKeyPELWMYFKUOLPGJ-UHFFFAOYSA-N
XLogP1.19
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (CID 55542843) is 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is CC(C)C(=O)N1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)CC1.
What is the InChIKey of 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is PELWMYFKUOLPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-11(2)14(24)21-8-6-20(7-9-21)13(23)10-22-5-3-4-12(15(22)25)16(17,18)19/h3-5,11H,6-10H2,1-2H3.
What are the key properties of 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 359.35 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 55542843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).