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

C24H27F3N6O3 — CID 139536675

IUPAC[5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCn1ccc(-c2ccc(-c3cnc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(OC(=O)C(F)(F)F)c2)n1
InChIInChI=1S/C24H27F3N6O3/c1-22(2)11-15(12-23(3,4)32-22)35-21-28-13-18(29-30-21)16-7-6-14(17-8-9-33(5)31-17)10-19(16)36-20(34)24(25,26)27/h6-10,13,15,32H,11-12H2,1-5H3
InChIKeyKCHHKWHACZKYMF-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.09
Rot. Bonds5

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

[5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536675) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID139536675
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name[5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCn1ccc(-c2ccc(-c3cnc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(OC(=O)C(F)(F)F)c2)n1
InChIInChI=1S/C24H27F3N6O3/c1-22(2)11-15(12-23(3,4)32-22)35-21-28-13-18(29-30-21)16-7-6-14(17-8-9-33(5)31-17)10-19(16)36-20(34)24(25,26)27/h6-10,13,15,32H,11-12H2,1-5H3
InChIKeyKCHHKWHACZKYMF-UHFFFAOYSA-N
XLogP4.09
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate (CID 139536675) is [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate is Cn1ccc(-c2ccc(-c3cnc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(OC(=O)C(F)(F)F)c2)n1.
What is the InChIKey of [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is KCHHKWHACZKYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-22(2)11-15(12-23(3,4)32-22)35-21-28-13-18(29-30-21)16-7-6-14(17-8-9-33(5)31-17)10-19(16)36-20(34)24(25,26)27/h6-10,13,15,32H,11-12H2,1-5H3.
What are the key properties of [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?
[5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 504.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139536675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).