2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide

C20H11F6N3O3 — CID 58487013

IUPAC2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C20H11F6N3O3/c1-9-5-14-15(32-20(25,26)19(23,24)31-14)6-10(9)13-7-28-16(8-27-13)29-18(30)17-11(21)3-2-4-12(17)22/h2-8H,1H3,(H,28,29,30)
InChIKeyUTYZSOASMPIASG-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.94
Rot. Bonds3

About 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide

2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide (PubChem CID 58487013) has the molecular formula C20H11F6N3O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide
PubChem CID58487013
Molecular FormulaC20H11F6N3O3
Molecular Weight455.31 g/mol
Exact Mass455.07
IUPAC Name2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C20H11F6N3O3/c1-9-5-14-15(32-20(25,26)19(23,24)31-14)6-10(9)13-7-28-16(8-27-13)29-18(30)17-11(21)3-2-4-12(17)22/h2-8H,1H3,(H,28,29,30)
InChIKeyUTYZSOASMPIASG-UHFFFAOYSA-N
XLogP4.94
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide (CID 58487013) is 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
The InChIKey is UTYZSOASMPIASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O3/c1-9-5-14-15(32-20(25,26)19(23,24)31-14)6-10(9)13-7-28-16(8-27-13)29-18(30)17-11(21)3-2-4-12(17)22/h2-8H,1H3,(H,28,29,30).
What are the key properties of 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide has a molecular weight of 455.31 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide is sourced from PubChem (CID 58487013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).