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

C22H25F4N9O2 — CID 139536679

IUPAC[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCn1nnc(-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/C22H25F4N9O2/c1-20(2)9-13(16(23)21(3,4)33-20)28-19-27-10-14(29-31-19)12-7-6-11(17-30-34-35(5)32-17)8-15(12)37-18(36)22(24,25)26/h6-8,10,13,16,33H,9H2,1-5H3,(H,27,28,31)/t13-,16-/m0/s1
InChIKeyLIBDWFONENAUOG-BBRMVZONSA-N
MW523.50 g/mol
LogP2.87
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-methyltetrazol-5-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-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536679) has the molecular formula C22H25F4N9O2 and a molecular weight of 523.50 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-methyltetrazol-5-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-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139536679
Molecular FormulaC22H25F4N9O2
Molecular Weight523.50 g/mol
Exact Mass523.21
IUPAC Name[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCn1nnc(-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/C22H25F4N9O2/c1-20(2)9-13(16(23)21(3,4)33-20)28-19-27-10-14(29-31-19)12-7-6-11(17-30-34-35(5)32-17)8-15(12)37-18(36)22(24,25)26/h6-8,10,13,16,33H,9H2,1-5H3,(H,27,28,31)/t13-,16-/m0/s1
InChIKeyLIBDWFONENAUOG-BBRMVZONSA-N
XLogP2.87
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-methyltetrazol-5-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-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 139536679) is [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-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-methyltetrazol-5-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-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate is Cn1nnc(-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-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is LIBDWFONENAUOG-BBRMVZONSA-N. The full InChI is InChI=1S/C22H25F4N9O2/c1-20(2)9-13(16(23)21(3,4)33-20)28-19-27-10-14(29-31-19)12-7-6-11(17-30-34-35(5)32-17)8-15(12)37-18(36)22(24,25)26/h6-8,10,13,16,33H,9H2,1-5H3,(H,27,28,31)/t13-,16-/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-methyltetrazol-5-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-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 523.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139536679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).