(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane

C14H20ClF3N4O — CID 156749543

IUPAC(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane
SMILESCC.C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)Cl
InChIInChI=1S/C12H14ClF3N4O.C2H6/c1-7-5-19(6-8(2)20(7)11(13)21)10-4-17-9(3-18-10)12(14,15)16;1-2/h3-4,7-8H,5-6H2,1-2H3;1-2H3/t7-,8+;
InChIKeyQVXPUUQHRZEWAP-KVZVIFLMSA-N
MW352.79 g/mol
LogP3.78
Rot. Bonds1

About (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane

(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane (PubChem CID 156749543) has the molecular formula C14H20ClF3N4O and a molecular weight of 352.79 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane
PubChem CID156749543
Molecular FormulaC14H20ClF3N4O
Molecular Weight352.79 g/mol
Exact Mass352.13
IUPAC Name(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane
SMILESCC.C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)Cl
InChIInChI=1S/C12H14ClF3N4O.C2H6/c1-7-5-19(6-8(2)20(7)11(13)21)10-4-17-9(3-18-10)12(14,15)16;1-2/h3-4,7-8H,5-6H2,1-2H3;1-2H3/t7-,8+;
InChIKeyQVXPUUQHRZEWAP-KVZVIFLMSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane 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

N,N-diethyl-2-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]ethanamine
CID 49778905
4-[2-(5-Trifluoromethylpyrazinyl)]-1-piperazinecarboxylic acid tert-butyl ester
CID 53485512
2-(4-Methylpiperazin-1-yl)-6-(trifluoromethyl)pyrazine
CID 70812423
2-[(2S)-2,4-dimethylpiperazin-1-yl]-6-(trifluoromethyl)pyrazine
CID 70812915
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde
CID 90405043
2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
CID 129105454
1-[4-[5-Ethynyl-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 141412641
N-methyl-N-[5-(trifluoromethyl)pyrazin-2-yl]acetamide
CID 154558525
1-Cyclohexyl-3-[5-(difluoromethyl)pyrazin-2-yl]imidazolidin-2-one
CID 155717156
(2R,6R)-2,6-dimethyl-4-[5-(2,2,2-trifluoroethyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 156442444
(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

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane (CID 156749543) is (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane is CC.C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)Cl.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane?
The InChIKey is QVXPUUQHRZEWAP-KVZVIFLMSA-N. The full InChI is InChI=1S/C12H14ClF3N4O.C2H6/c1-7-5-19(6-8(2)20(7)11(13)21)10-4-17-9(3-18-10)12(14,15)16;1-2/h3-4,7-8H,5-6H2,1-2H3;1-2H3/t7-,8+;.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane?
(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane has a molecular weight of 352.79 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carbonyl chloride;ethane is sourced from PubChem (CID 156749543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).