2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide

C18H9Cl2F2N3O3 — CID 54577315

IUPAC2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1Cl
InChIInChI=1S/C18H9Cl2F2N3O3/c19-11-4-2-1-3-9(11)17(26)25-16-8-23-13(7-24-16)10-5-14-15(6-12(10)20)28-18(21,22)27-14/h1-8H,(H,24,25,26)
InChIKeyQLOYWZXFRMGICB-UHFFFAOYSA-N
MW424.19 g/mol
LogP5.02
Rot. Bonds3

About 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide

2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide (PubChem CID 54577315) has the molecular formula C18H9Cl2F2N3O3 and a molecular weight of 424.19 g/mol. Its IUPAC name is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide
PubChem CID54577315
Molecular FormulaC18H9Cl2F2N3O3
Molecular Weight424.19 g/mol
Exact Mass423.00
IUPAC Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1Cl
InChIInChI=1S/C18H9Cl2F2N3O3/c19-11-4-2-1-3-9(11)17(26)25-16-8-23-13(7-24-16)10-5-14-15(6-12(10)20)28-18(21,22)27-14/h1-8H,(H,24,25,26)
InChIKeyQLOYWZXFRMGICB-UHFFFAOYSA-N
XLogP5.02
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.19
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide (CID 54577315) is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide?
The InChIKey is QLOYWZXFRMGICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F2N3O3/c19-11-4-2-1-3-9(11)17(26)25-16-8-23-13(7-24-16)10-5-14-15(6-12(10)20)28-18(21,22)27-14/h1-8H,(H,24,25,26).
What are the key properties of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide?
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide has a molecular weight of 424.19 g/mol, XLogP of 5.02, 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-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide is sourced from PubChem (CID 54577315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).