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

C17H8ClF5N4O4 — CID 90396552

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 90396552) 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]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 90396552
• Molecular Formula: C17H8ClF5N4O4
• Molecular Weight: 462.72 g/mol
• Exact Mass: 462.02
• IUPAC Name: N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
• SMILES: Cc1nc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(C(F)(F)F)o1
• InChI: InChI=1S/C17H8ClF5N4O4/c1-6-26-13(14(29-6)16(19,20)21)15(28)27-12-5-24-9(4-25-12)7-2-10-11(3-8(7)18)31-17(22,23)30-10/h2-5H,1H3,(H,25,27,28)
• InChIKey: MIZLOCYLLLRAKX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 90396552) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(C(F)(F)F)o1.

What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is MIZLOCYLLLRAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF5N4O4/c1-6-26-13(14(29-6)16(19,20)21)15(28)27-12-5-24-9(4-25-12)7-2-10-11(3-8(7)18)31-17(22,23)30-10/h2-5H,1H3,(H,25,27,28).

What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-5-(trifluoromethyl)-1,3-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]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 90396552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).