2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C12H11F3N4O — CID 71977916

IUPAC2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1C(=O)NCCN1c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H11F3N4O/c1-7-11(20)17-4-5-19(7)10-8(6-16)2-3-9(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,20)
InChIKeyQBYYBGMVUYHLBK-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.30
Rot. Bonds1

About 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 71977916) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID71977916
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1C(=O)NCCN1c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H11F3N4O/c1-7-11(20)17-4-5-19(7)10-8(6-16)2-3-9(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,20)
InChIKeyQBYYBGMVUYHLBK-UHFFFAOYSA-N
XLogP1.30
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 71977916) is 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is CC1C(=O)NCCN1c1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QBYYBGMVUYHLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c1-7-11(20)17-4-5-19(7)10-8(6-16)2-3-9(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,20).
What are the key properties of 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 284.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxopiperazin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 71977916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).