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

C20H14ClF2N3O3 — CID 58487224

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C
InChIInChI=1S/C20H14ClF2N3O3/c1-10-4-3-5-12(11(10)2)19(27)26-18-9-24-15(8-25-18)13-6-16-17(7-14(13)21)29-20(22,23)28-16/h3-9H,1-2H3,(H,25,26,27)
InChIKeyYXVLJMUAPJWVNC-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.99
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide (PubChem CID 58487224) has the molecular formula C20H14ClF2N3O3 and a molecular weight of 417.80 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide
PubChem CID58487224
Molecular FormulaC20H14ClF2N3O3
Molecular Weight417.80 g/mol
Exact Mass417.07
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C
InChIInChI=1S/C20H14ClF2N3O3/c1-10-4-3-5-12(11(10)2)19(27)26-18-9-24-15(8-25-18)13-6-16-17(7-14(13)21)29-20(22,23)28-16/h3-9H,1-2H3,(H,25,26,27)
InChIKeyYXVLJMUAPJWVNC-UHFFFAOYSA-N
XLogP4.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.99
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]-2,3-dimethylbenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide (CID 58487224) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide?
The InChIKey is YXVLJMUAPJWVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O3/c1-10-4-3-5-12(11(10)2)19(27)26-18-9-24-15(8-25-18)13-6-16-17(7-14(13)21)29-20(22,23)28-16/h3-9H,1-2H3,(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]-2,3-dimethylbenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-dimethylbenzamide has a molecular weight of 417.80 g/mol, XLogP of 4.99, 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]-2,3-dimethylbenzamide is sourced from PubChem (CID 58487224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).