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

C19H12ClF2N3O3 — CID 54577972

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H12ClF2N3O3/c1-10-4-2-3-5-11(10)18(26)25-17-9-23-14(8-24-17)12-6-15-16(7-13(12)20)28-19(21,22)27-15/h2-9H,1H3,(H,24,25,26)
InChIKeyOYWLPQRNSDJGOH-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.68
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide (PubChem CID 54577972) has the molecular formula C19H12ClF2N3O3 and a molecular weight of 403.77 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide
PubChem CID54577972
Molecular FormulaC19H12ClF2N3O3
Molecular Weight403.77 g/mol
Exact Mass403.05
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H12ClF2N3O3/c1-10-4-2-3-5-11(10)18(26)25-17-9-23-14(8-24-17)12-6-15-16(7-13(12)20)28-19(21,22)27-15/h2-9H,1H3,(H,24,25,26)
InChIKeyOYWLPQRNSDJGOH-UHFFFAOYSA-N
XLogP4.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.68
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-methylbenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide (CID 54577972) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide?
The InChIKey is OYWLPQRNSDJGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O3/c1-10-4-2-3-5-11(10)18(26)25-17-9-23-14(8-24-17)12-6-15-16(7-13(12)20)28-19(21,22)27-15/h2-9H,1H3,(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-methylbenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide has a molecular weight of 403.77 g/mol, XLogP of 4.68, 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-methylbenzamide is sourced from PubChem (CID 54577972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).