[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate

C22H21F3N6O3 — CID 139536419

IUPAC[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncco4)cc3OC(=O)C(F)(F)F)nn1)C2
InChIInChI=1S/C22H21F3N6O3/c1-30-7-4-21(5-8-30)12-31(13-21)20-27-11-16(28-29-20)15-3-2-14(18-26-6-9-33-18)10-17(15)34-19(32)22(23,24)25/h2-3,6,9-11H,4-5,7-8,12-13H2,1H3
InChIKeyLXNQGYAIJLNZOK-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.19
Rot. Bonds4

About [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate

[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536419) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139536419
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncco4)cc3OC(=O)C(F)(F)F)nn1)C2
InChIInChI=1S/C22H21F3N6O3/c1-30-7-4-21(5-8-30)12-31(13-21)20-27-11-16(28-29-20)15-3-2-14(18-26-6-9-33-18)10-17(15)34-19(32)22(23,24)25/h2-3,6,9-11H,4-5,7-8,12-13H2,1H3
InChIKeyLXNQGYAIJLNZOK-UHFFFAOYSA-N
XLogP3.19
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate (CID 139536419) is [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate is CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncco4)cc3OC(=O)C(F)(F)F)nn1)C2.
What is the InChIKey of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is LXNQGYAIJLNZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-30-7-4-21(5-8-30)12-31(13-21)20-27-11-16(28-29-20)15-3-2-14(18-26-6-9-33-18)10-17(15)34-19(32)22(23,24)25/h2-3,6,9-11H,4-5,7-8,12-13H2,1H3.
What are the key properties of [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 474.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139536419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).