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

C18H9ClF3N3O3 — CID 54577316

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1F
InChIInChI=1S/C18H9ClF3N3O3/c19-11-6-15-14(27-18(21,22)28-15)5-10(11)13-7-24-16(8-23-13)25-17(26)9-3-1-2-4-12(9)20/h1-8H,(H,24,25,26)
InChIKeyUQHFRGSURGYXJS-UHFFFAOYSA-N
MW407.74 g/mol
LogP4.51
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 54577316) has the molecular formula C18H9ClF3N3O3 and a molecular weight of 407.74 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID54577316
Molecular FormulaC18H9ClF3N3O3
Molecular Weight407.74 g/mol
Exact Mass407.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1F
InChIInChI=1S/C18H9ClF3N3O3/c19-11-6-15-14(27-18(21,22)28-15)5-10(11)13-7-24-16(8-23-13)25-17(26)9-3-1-2-4-12(9)20/h1-8H,(H,24,25,26)
InChIKeyUQHFRGSURGYXJS-UHFFFAOYSA-N
XLogP4.51
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide (CID 54577316) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is UQHFRGSURGYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N3O3/c19-11-6-15-14(27-18(21,22)28-15)5-10(11)13-7-24-16(8-23-13)25-17(26)9-3-1-2-4-12(9)20/h1-8H,(H,24,25,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 407.74 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 54577316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).