2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid

C30H33F3N6O3 — CID 139536869

IUPAC2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid
SMILESCN(c1ncc(-c2ccc(-c3ccc4ncccc4c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6O.C2HF3O2/c1-27(2)15-21(16-28(3,4)33-27)34(5)26-30-17-24(31-32-26)22-10-8-19(14-25(22)35)18-9-11-23-20(13-18)7-6-12-29-23;3-2(4,5)1(6)7/h6-14,17,21,33,35H,15-16H2,1-5H3;(H,6,7)
InChIKeyCULMDJHLYUWYET-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.84
Rot. Bonds4

About 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid

2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid (PubChem CID 139536869) has the molecular formula C30H33F3N6O3 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid
PubChem CID139536869
Molecular FormulaC30H33F3N6O3
Molecular Weight582.63 g/mol
Exact Mass582.26
IUPAC Name2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid
SMILESCN(c1ncc(-c2ccc(-c3ccc4ncccc4c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6O.C2HF3O2/c1-27(2)15-21(16-28(3,4)33-27)34(5)26-30-17-24(31-32-26)22-10-8-19(14-25(22)35)18-9-11-23-20(13-18)7-6-12-29-23;3-2(4,5)1(6)7/h6-14,17,21,33,35H,15-16H2,1-5H3;(H,6,7)
InChIKeyCULMDJHLYUWYET-UHFFFAOYSA-N
XLogP5.84
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid (CID 139536869) is 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid is CN(c1ncc(-c2ccc(-c3ccc4ncccc4c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid?
The InChIKey is CULMDJHLYUWYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O.C2HF3O2/c1-27(2)15-21(16-28(3,4)33-27)34(5)26-30-17-24(31-32-26)22-10-8-19(14-25(22)35)18-9-11-23-20(13-18)7-6-12-29-23;3-2(4,5)1(6)7/h6-14,17,21,33,35H,15-16H2,1-5H3;(H,6,7).
What are the key properties of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid?
2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid has a molecular weight of 582.63 g/mol, XLogP of 5.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-quinolin-6-ylphenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).