1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C13H10F6N4O — CID 141412641

IUPAC1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#Cc1cnc(N2CCN(C(=O)C(F)(F)F)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H10F6N4O/c1-2-8-7-20-10(9(21-8)12(14,15)16)22-3-5-23(6-4-22)11(24)13(17,18)19/h1,7H,3-6H2
InChIKeyRMAHHCXVVVHDEM-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.69
Rot. Bonds1

About 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 141412641) has the molecular formula C13H10F6N4O and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID141412641
Molecular FormulaC13H10F6N4O
Molecular Weight352.24 g/mol
Exact Mass352.08
IUPAC Name1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#Cc1cnc(N2CCN(C(=O)C(F)(F)F)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C13H10F6N4O/c1-2-8-7-20-10(9(21-8)12(14,15)16)22-3-5-23(6-4-22)11(24)13(17,18)19/h1,7H,3-6H2
InChIKeyRMAHHCXVVVHDEM-UHFFFAOYSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methylpiperazin-1-yl)-6-(trifluoromethyl)pyrazine
CID 70812423
5-Ethynyl-2-piperazin-1-yl-3-(trifluoromethyl)pyrazine
CID 141412646
4-[5-Ethynyl-3-(trifluoromethyl)pyrazin-2-yl]morpholine
CID 141412648
5-Ethynyl-2-piperidin-1-yl-3-(trifluoromethyl)pyrazine
CID 141412665
N-methyl-N-[5-(trifluoromethyl)pyrazin-2-yl]acetamide
CID 154558525
(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride
CID 156442445
(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 156442447
(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride
CID 156442448
(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 156442453
2,6-Dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 156442456
(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane
CID 156749543
Methyl 4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 156749548

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 141412641) is 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is C#Cc1cnc(N2CCN(C(=O)C(F)(F)F)CC2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RMAHHCXVVVHDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N4O/c1-2-8-7-20-10(9(21-8)12(14,15)16)22-3-5-23(6-4-22)11(24)13(17,18)19/h1,7H,3-6H2.
What are the key properties of 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 352.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 141412641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).