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

C23H27F3N8O3 — CID 139536853

IUPAC2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC(Nc2ncc(-c3ccc(-c4cncnn4)cc3O)nn2)CC(C)(C)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N8O.C2HF3O2/c1-20(2)8-14(9-21(3,4)29-20)25-19-23-11-17(27-28-19)15-6-5-13(7-18(15)30)16-10-22-12-24-26-16;3-2(4,5)1(6)7/h5-7,10-12,14,29-30H,8-9H2,1-4H3,(H,23,25,28);(H,6,7)
InChIKeyKUXTXWOIEWDRGW-UHFFFAOYSA-N
MW520.52 g/mol
LogP3.45
Rot. Bonds4

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

2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536853) has the molecular formula C23H27F3N8O3 and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139536853
Molecular FormulaC23H27F3N8O3
Molecular Weight520.52 g/mol
Exact Mass520.22
IUPAC Name2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC(Nc2ncc(-c3ccc(-c4cncnn4)cc3O)nn2)CC(C)(C)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N8O.C2HF3O2/c1-20(2)8-14(9-21(3,4)29-20)25-19-23-11-17(27-28-19)15-6-5-13(7-18(15)30)16-10-22-12-24-26-16;3-2(4,5)1(6)7/h5-7,10-12,14,29-30H,8-9H2,1-4H3,(H,23,25,28);(H,6,7)
InChIKeyKUXTXWOIEWDRGW-UHFFFAOYSA-N
XLogP3.45
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536853) is 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid is CC1(C)CC(Nc2ncc(-c3ccc(-c4cncnn4)cc3O)nn2)CC(C)(C)N1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is KUXTXWOIEWDRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O.C2HF3O2/c1-20(2)8-14(9-21(3,4)29-20)25-19-23-11-17(27-28-19)15-6-5-13(7-18(15)30)16-10-22-12-24-26-16;3-2(4,5)1(6)7/h5-7,10-12,14,29-30H,8-9H2,1-4H3,(H,23,25,28);(H,6,7).
What are the key properties of 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid?
2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 520.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).