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

C20H12ClF4N3O3 — CID 58487057

IUPAC2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3Cl)cn1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C20H12ClF4N3O3/c1-10-6-15-16(31-20(24,25)19(22,23)30-15)7-12(10)14-8-27-17(9-26-14)28-18(29)11-4-2-3-5-13(11)21/h2-9H,1H3,(H,27,28,29)
InChIKeyKZICHDWMSDTVCP-UHFFFAOYSA-N
MW453.78 g/mol
LogP5.31
Rot. Bonds3

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

2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide (PubChem CID 58487057) has the molecular formula C20H12ClF4N3O3 and a molecular weight of 453.78 g/mol. Its IUPAC name is 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide
PubChem CID58487057
Molecular FormulaC20H12ClF4N3O3
Molecular Weight453.78 g/mol
Exact Mass453.05
IUPAC Name2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3Cl)cn1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C20H12ClF4N3O3/c1-10-6-15-16(31-20(24,25)19(22,23)30-15)7-12(10)14-8-27-17(9-26-14)28-18(29)11-4-2-3-5-13(11)21/h2-9H,1H3,(H,27,28,29)
InChIKeyKZICHDWMSDTVCP-UHFFFAOYSA-N
XLogP5.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 55.31
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-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide (CID 58487057) is 2-chloro-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-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3Cl)cn1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
The InChIKey is KZICHDWMSDTVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O3/c1-10-6-15-16(31-20(24,25)19(22,23)30-15)7-12(10)14-8-27-17(9-26-14)28-18(29)11-4-2-3-5-13(11)21/h2-9H,1H3,(H,27,28,29).
What are the key properties of 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide?
2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide has a molecular weight of 453.78 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)pyrazin-2-yl]benzamide is sourced from PubChem (CID 58487057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).