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

C19H11ClF3N3O3 — CID 58487002

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H11ClF3N3O3/c1-9-2-3-10(21)4-11(9)18(27)26-17-8-24-14(7-25-17)12-5-15-16(6-13(12)20)29-19(22,23)28-15/h2-8H,1H3,(H,25,26,27)
InChIKeyYRMLCBNCGFSCHD-UHFFFAOYSA-N
MW421.76 g/mol
LogP4.82
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide (PubChem CID 58487002) has the molecular formula C19H11ClF3N3O3 and a molecular weight of 421.76 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide
PubChem CID58487002
Molecular FormulaC19H11ClF3N3O3
Molecular Weight421.76 g/mol
Exact Mass421.04
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H11ClF3N3O3/c1-9-2-3-10(21)4-11(9)18(27)26-17-8-24-14(7-25-17)12-5-15-16(6-13(12)20)29-19(22,23)28-15/h2-8H,1H3,(H,25,26,27)
InChIKeyYRMLCBNCGFSCHD-UHFFFAOYSA-N
XLogP4.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 54.82
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]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide (CID 58487002) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=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]-5-fluoro-2-methylbenzamide?
The InChIKey is YRMLCBNCGFSCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3/c1-9-2-3-10(21)4-11(9)18(27)26-17-8-24-14(7-25-17)12-5-15-16(6-13(12)20)29-19(22,23)28-15/h2-8H,1H3,(H,25,26,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 421.76 g/mol, XLogP of 4.82, 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]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 58487002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).