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

C18H8Cl2F3N3O3 — CID 54577973

IUPAC2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cc(F)ccc1Cl
InChIInChI=1S/C18H8Cl2F3N3O3/c19-11-2-1-8(21)3-10(11)17(27)26-16-7-24-13(6-25-16)9-4-14-15(5-12(9)20)29-18(22,23)28-14/h1-7H,(H,25,26,27)
InChIKeyNPRITLPHOQBEEO-UHFFFAOYSA-N
MW442.18 g/mol
LogP5.16
Rot. Bonds3

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

2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide (PubChem CID 54577973) has the molecular formula C18H8Cl2F3N3O3 and a molecular weight of 442.18 g/mol. Its IUPAC name is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide
PubChem CID54577973
Molecular FormulaC18H8Cl2F3N3O3
Molecular Weight442.18 g/mol
Exact Mass440.99
IUPAC Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cc(F)ccc1Cl
InChIInChI=1S/C18H8Cl2F3N3O3/c19-11-2-1-8(21)3-10(11)17(27)26-16-7-24-13(6-25-16)9-4-14-15(5-12(9)20)29-18(22,23)28-14/h1-7H,(H,25,26,27)
InChIKeyNPRITLPHOQBEEO-UHFFFAOYSA-N
XLogP5.16
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.18
LogP ≤ 55.16
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]-5-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide (CID 54577973) is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide?
The InChIKey is NPRITLPHOQBEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F3N3O3/c19-11-2-1-8(21)3-10(11)17(27)26-16-7-24-13(6-25-16)9-4-14-15(5-12(9)20)29-18(22,23)28-14/h1-7H,(H,25,26,27).
What are the key properties of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide?
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide has a molecular weight of 442.18 g/mol, XLogP of 5.16, 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]-5-fluorobenzamide is sourced from PubChem (CID 54577973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).