N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide

C17H8ClF5N4O4 — CID 90396557

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(F)(F)F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H8ClF5N4O4/c1-6-13(14(31-27-6)16(19,20)21)15(28)26-12-5-24-9(4-25-12)7-2-10-11(3-8(7)18)30-17(22,23)29-10/h2-5H,1H3,(H,25,26,28)
InChIKeyYCGOMASDZYFZPQ-UHFFFAOYSA-N
MW462.72 g/mol
LogP4.69
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide (PubChem CID 90396557) has the molecular formula C17H8ClF5N4O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
PubChem CID90396557
Molecular FormulaC17H8ClF5N4O4
Molecular Weight462.72 g/mol
Exact Mass462.02
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(F)(F)F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H8ClF5N4O4/c1-6-13(14(31-27-6)16(19,20)21)15(28)26-12-5-24-9(4-25-12)7-2-10-11(3-8(7)18)30-17(22,23)29-10/h2-5H,1H3,(H,25,26,28)
InChIKeyYCGOMASDZYFZPQ-UHFFFAOYSA-N
XLogP4.69
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.72
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide (CID 90396557) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide is Cc1noc(C(F)(F)F)c1C(=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]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
The InChIKey is YCGOMASDZYFZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF5N4O4/c1-6-13(14(31-27-6)16(19,20)21)15(28)26-12-5-24-9(4-25-12)7-2-10-11(3-8(7)18)30-17(22,23)29-10/h2-5H,1H3,(H,25,26,28).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 462.72 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90396557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).