3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one

C13H18F3N3O2 — CID 70895858

IUPAC3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one
SMILESCN1CCN(C(c2c(O)c(=O)ccn2C)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-17-5-7-19(8-6-17)12(13(14,15)16)10-11(21)9(20)3-4-18(10)2/h3-4,12,21H,5-8H2,1-2H3
InChIKeyAIORZTISCDYLKY-UHFFFAOYSA-N
MW305.30 g/mol
LogP0.94
Rot. Bonds2

About 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one

3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one (PubChem CID 70895858) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one
PubChem CID70895858
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one
SMILESCN1CCN(C(c2c(O)c(=O)ccn2C)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-17-5-7-19(8-6-17)12(13(14,15)16)10-11(21)9(20)3-4-18(10)2/h3-4,12,21H,5-8H2,1-2H3
InChIKeyAIORZTISCDYLKY-UHFFFAOYSA-N
XLogP0.94
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one?
The IUPAC name of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one (CID 70895858) is 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one.
What is the SMILES notation for 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one?
The canonical SMILES for 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one is CN1CCN(C(c2c(O)c(=O)ccn2C)C(F)(F)F)CC1.
What is the InChIKey of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one?
The InChIKey is AIORZTISCDYLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-17-5-7-19(8-6-17)12(13(14,15)16)10-11(21)9(20)3-4-18(10)2/h3-4,12,21H,5-8H2,1-2H3.
What are the key properties of 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one?
3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one has a molecular weight of 305.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-2-[2,2,2-trifluoro-1-(4-methylpiperazin-1-yl)ethyl]pyridin-4-one is sourced from PubChem (CID 70895858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).