[(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium

C28H33F2N6O+ — CID 153382794

About [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium

[(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium (PubChem CID 153382794) has the molecular formula C28H33F2N6O+ and a molecular weight of 507.61 g/mol. Its IUPAC name is [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium.

Molecular Properties

• Compound Name: [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium
• PubChem CID: 153382794
• Molecular Formula: C28H33F2N6O+
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.27
• IUPAC Name: [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium
• SMILES: C#[N+]/C(=C\c1nnn(C2CC(C)(C)NC(C)(C)C2)c1C)c1ccc(-c2ccc(CC(F)F)cn2)cc1O
• InChI: InChI=1S/C28H32F2N6O/c1-17-23(33-35-36(17)20-14-27(2,3)34-28(4,5)15-20)13-24(31-6)21-9-8-19(12-25(21)37)22-10-7-18(16-32-22)11-26(29)30/h6-10,12-13,16,20,26,34H,11,14-15H2,1-5H3/p+1/b24-13-
• InChIKey: BWLFEGGGHDIKOQ-CFRMEGHHSA-O
• XLogP: 6.10
• TPSA: 80.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium?

The IUPAC name of [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium (CID 153382794) is [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium.

What is the SMILES notation for [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium?

The canonical SMILES for [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium is C#[N+]/C(=C\c1nnn(C2CC(C)(C)NC(C)(C)C2)c1C)c1ccc(-c2ccc(CC(F)F)cn2)cc1O.

What is the InChIKey of [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium?

The InChIKey is BWLFEGGGHDIKOQ-CFRMEGHHSA-O. The full InChI is InChI=1S/C28H32F2N6O/c1-17-23(33-35-36(17)20-14-27(2,3)34-28(4,5)15-20)13-24(31-6)21-9-8-19(12-25(21)37)22-10-7-18(16-32-22)11-26(29)30/h6-10,12-13,16,20,26,34H,11,14-15H2,1-5H3/p+1/b24-13-.

What are the key properties of [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium?

[(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium has a molecular weight of 507.61 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[5-(2,2-difluoroethyl)-2-pyridinyl]-2-hydroxyphenyl]-2-[5-methyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]ethenyl]-methylidyneazanium is sourced from PubChem (CID 153382794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).