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Ponazuril

C18H14F3N3O6S — CID 3050408

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
InChIKeyVBUNOIXRZNJNAD-UHFFFAOYSA-N
MW457.39 g/mol
LogP1.62
Rot. Bonds4

About Ponazuril

Ponazuril (PubChem CID 3050408) has the molecular formula C18H14F3N3O6S and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound NamePonazuril
PubChem CID3050408
Molecular FormulaC18H14F3N3O6S
Molecular Weight457.39 g/mol
Exact Mass457.06
IUPAC Name1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
InChIKeyVBUNOIXRZNJNAD-UHFFFAOYSA-N
XLogP1.62
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-4-methyl-N-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155317224
4-ethyl-4-hydroxy-N-[3-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 155317234
1-(3-Methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione
CID 90208903
1-Methyl-3-[3-methyl-4-[4-(trifluoromethylsulfinyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
CID 10297065
Toltrazuril-d3
CID 71312601
1-(3-Methyl-4-(4-(trifluoromethylsulfonyl)phenoxy)phenyl)-3-(trideuteriomethyl)-1,3,5-triazinane-2,4,6-trione
CID 71751725

Frequently Asked Questions

What is the IUPAC name of Ponazuril?
The IUPAC name of Ponazuril (CID 3050408) is 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for Ponazuril?
The canonical SMILES for Ponazuril is Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of Ponazuril?
The InChIKey is VBUNOIXRZNJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26).
What are the key properties of Ponazuril?
Ponazuril has a molecular weight of 457.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ponazuril is sourced from PubChem (CID 3050408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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