[2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate

C23H25F3N8O2 — CID 139536854

IUPAC[2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC1(C)CC(Nc2ncc(-c3ccc(-c4cncnn4)cc3OC(=O)C(F)(F)F)nn2)CC(C)(C)N1
InChIInChI=1S/C23H25F3N8O2/c1-21(2)8-14(9-22(3,4)34-21)30-20-28-11-17(32-33-20)15-6-5-13(16-10-27-12-29-31-16)7-18(15)36-19(35)23(24,25)26/h5-7,10-12,14,34H,8-9H2,1-4H3,(H,28,30,33)
InChIKeyQODBOQJEESLJSH-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.58
Rot. Bonds5

About [2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate

[2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536854) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 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)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139536854
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name[2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC1(C)CC(Nc2ncc(-c3ccc(-c4cncnn4)cc3OC(=O)C(F)(F)F)nn2)CC(C)(C)N1
InChIInChI=1S/C23H25F3N8O2/c1-21(2)8-14(9-22(3,4)34-21)30-20-28-11-17(32-33-20)15-6-5-13(16-10-27-12-29-31-16)7-18(15)36-19(35)23(24,25)26/h5-7,10-12,14,34H,8-9H2,1-4H3,(H,28,30,33)
InChIKeyQODBOQJEESLJSH-UHFFFAOYSA-N
XLogP3.58
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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)phenyl] 2,2,2-trifluoroacetate?
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)phenyl] 2,2,2-trifluoroacetate (CID 139536854) is [2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate.
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)phenyl] 2,2,2-trifluoroacetate?
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)phenyl] 2,2,2-trifluoroacetate is CC1(C)CC(Nc2ncc(-c3ccc(-c4cncnn4)cc3OC(=O)C(F)(F)F)nn2)CC(C)(C)N1.
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)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is QODBOQJEESLJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-21(2)8-14(9-22(3,4)34-21)30-20-28-11-17(32-33-20)15-6-5-13(16-10-27-12-29-31-16)7-18(15)36-19(35)23(24,25)26/h5-7,10-12,14,34H,8-9H2,1-4H3,(H,28,30,33).
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)phenyl] 2,2,2-trifluoroacetate?
[2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 502.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 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)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139536854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).