1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine

C26H34F6N8O2 — CID 158206896

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine
SMILESCC(C)N1CCN(c2cnc(-c3cnc(N4CCN(C(C)C)CC4)cn3)cn2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H34N8.C4F6O2/c1-17(2)27-5-9-29(10-6-27)21-15-23-19(13-25-21)20-14-26-22(16-24-20)30-11-7-28(8-12-30)18(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h13-18H,5-12H2,1-4H3;
InChIKeyGBPJIRPZVAPULI-UHFFFAOYSA-N
MW604.60 g/mol
LogP3.24
Rot. Bonds6

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine

1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine (PubChem CID 158206896) has the molecular formula C26H34F6N8O2 and a molecular weight of 604.60 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine
PubChem CID158206896
Molecular FormulaC26H34F6N8O2
Molecular Weight604.60 g/mol
Exact Mass604.27
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine
SMILESCC(C)N1CCN(c2cnc(-c3cnc(N4CCN(C(C)C)CC4)cn3)cn2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H34N8.C4F6O2/c1-17(2)27-5-9-29(10-6-27)21-15-23-19(13-25-21)20-14-26-22(16-24-20)30-11-7-28(8-12-30)18(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h13-18H,5-12H2,1-4H3;
InChIKeyGBPJIRPZVAPULI-UHFFFAOYSA-N
XLogP3.24
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.60
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine (CID 158206896) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine is CC(C)N1CCN(c2cnc(-c3cnc(N4CCN(C(C)C)CC4)cn3)cn2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine?
The InChIKey is GBPJIRPZVAPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N8.C4F6O2/c1-17(2)27-5-9-29(10-6-27)21-15-23-19(13-25-21)20-14-26-22(16-24-20)30-11-7-28(8-12-30)18(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h13-18H,5-12H2,1-4H3;.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine has a molecular weight of 604.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-(4-propan-2-ylpiperazin-1-yl)-5-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrazine is sourced from PubChem (CID 158206896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).