2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one

C13H16F3N3O2 — CID 103717425

IUPAC2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC(F)(F)F)CC2)c[nH]1
InChIInChI=1S/C13H16F3N3O2/c1-9-6-11(20)10(7-17-9)12(21)19-4-2-18(3-5-19)8-13(14,15)16/h6-7H,2-5,8H2,1H3,(H,17,20)
InChIKeyYTKJELVREMHRIZ-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.00
Rot. Bonds2

About 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one

2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one (PubChem CID 103717425) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one
PubChem CID103717425
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(CC(F)(F)F)CC2)c[nH]1
InChIInChI=1S/C13H16F3N3O2/c1-9-6-11(20)10(7-17-9)12(21)19-4-2-18(3-5-19)8-13(14,15)16/h6-7H,2-5,8H2,1H3,(H,17,20)
InChIKeyYTKJELVREMHRIZ-UHFFFAOYSA-N
XLogP1.00
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one?
The IUPAC name of 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one (CID 103717425) is 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one?
The canonical SMILES for 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one is Cc1cc(=O)c(C(=O)N2CCN(CC(F)(F)F)CC2)c[nH]1.
What is the InChIKey of 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one?
The InChIKey is YTKJELVREMHRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-9-6-11(20)10(7-17-9)12(21)19-4-2-18(3-5-19)8-13(14,15)16/h6-7H,2-5,8H2,1H3,(H,17,20).
What are the key properties of 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one?
2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one has a molecular weight of 303.28 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridin-4-one is sourced from PubChem (CID 103717425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).