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

C23H26F4N8O2 — CID 139537459

IUPAC[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(OC(=O)C(F)(F)F)c2)n1
InChIInChI=1S/C23H26F4N8O2/c1-21(2)9-14(18(24)22(3,4)34-21)30-20-28-10-16(31-32-20)13-7-6-12(15-11-29-35(5)33-15)8-17(13)37-19(36)23(25,26)27/h6-8,10-11,14,18,34H,9H2,1-5H3,(H,28,30,32)/t14-,18-/m0/s1
InChIKeyCRFAGAYHSOLPGR-KSSFIOAISA-N
MW522.51 g/mol
LogP3.47
Rot. Bonds5

About [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139537459) has the molecular formula C23H26F4N8O2 and a molecular weight of 522.51 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-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139537459
Molecular FormulaC23H26F4N8O2
Molecular Weight522.51 g/mol
Exact Mass522.21
IUPAC Name[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(OC(=O)C(F)(F)F)c2)n1
InChIInChI=1S/C23H26F4N8O2/c1-21(2)9-14(18(24)22(3,4)34-21)30-20-28-10-16(31-32-20)13-7-6-12(15-11-29-35(5)33-15)8-17(13)37-19(36)23(25,26)27/h6-8,10-11,14,18,34H,9H2,1-5H3,(H,28,30,32)/t14-,18-/m0/s1
InChIKeyCRFAGAYHSOLPGR-KSSFIOAISA-N
XLogP3.47
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.47
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-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate (CID 139537459) is [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-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-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate is Cn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(OC(=O)C(F)(F)F)c2)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-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is CRFAGAYHSOLPGR-KSSFIOAISA-N. The full InChI is InChI=1S/C23H26F4N8O2/c1-21(2)9-14(18(24)22(3,4)34-21)30-20-28-10-16(31-32-20)13-7-6-12(15-11-29-35(5)33-15)8-17(13)37-19(36)23(25,26)27/h6-8,10-11,14,18,34H,9H2,1-5H3,(H,28,30,32)/t14-,18-/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-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 522.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139537459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).