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

C23H24F4N6O3 — CID 139537091

IUPAC[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3OC(=O)C(F)(F)F)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C23H24F4N6O3/c1-21(2)10-14(17(24)22(3,4)33-21)30-20-29-11-15(31-32-20)13-6-5-12(18-28-7-8-35-18)9-16(13)36-19(34)23(25,26)27/h5-9,11,14,17,33H,10H2,1-4H3,(H,29,30,32)/t14-,17-/m0/s1
InChIKeyRJORDWNHPODGGZ-YOEHRIQHSA-N
MW508.48 g/mol
LogP4.33
Rot. Bonds5

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

[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139537091) has the molecular formula C23H24F4N6O3 and a molecular weight of 508.48 g/mol. Its IUPAC name is [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139537091
Molecular FormulaC23H24F4N6O3
Molecular Weight508.48 g/mol
Exact Mass508.18
IUPAC Name[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3OC(=O)C(F)(F)F)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C23H24F4N6O3/c1-21(2)10-14(17(24)22(3,4)33-21)30-20-29-11-15(31-32-20)13-6-5-12(18-28-7-8-35-18)9-16(13)36-19(34)23(25,26)27/h5-9,11,14,17,33H,10H2,1-4H3,(H,29,30,32)/t14-,17-/m0/s1
InChIKeyRJORDWNHPODGGZ-YOEHRIQHSA-N
XLogP4.33
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate (CID 139537091) is [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-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-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3OC(=O)C(F)(F)F)nn2)[C@H](F)C(C)(C)N1.
What is the InChIKey of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is RJORDWNHPODGGZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H24F4N6O3/c1-21(2)10-14(17(24)22(3,4)33-21)30-20-29-11-15(31-32-20)13-6-5-12(18-28-7-8-35-18)9-16(13)36-19(34)23(25,26)27/h5-9,11,14,17,33H,10H2,1-4H3,(H,29,30,32)/t14-,17-/m0/s1.
What are the key properties of [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 508.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139537091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).