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

C23H26F4N8O3 — CID 155772607

IUPAC[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCn1ncc(-c2cc(O)c(-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/C23H26F4N8O3/c1-21(2)8-12(18(24)22(3,4)34-21)30-20-28-9-14(31-32-20)17-15(36)6-11(13-10-29-35(5)33-13)7-16(17)38-19(37)23(25,26)27/h6-7,9-10,12,18,34,36H,8H2,1-5H3,(H,28,30,32)/t12-,18-/m0/s1
InChIKeyVQLZKPNOBIJCNT-SGTLLEGYSA-N
MW538.51 g/mol
LogP3.18
Rot. Bonds5

About [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxy-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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 155772607) has the molecular formula C23H26F4N8O3 and a molecular weight of 538.51 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]-3-hydroxy-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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID155772607
Molecular FormulaC23H26F4N8O3
Molecular Weight538.51 g/mol
Exact Mass538.21
IUPAC Name[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCn1ncc(-c2cc(O)c(-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/C23H26F4N8O3/c1-21(2)8-12(18(24)22(3,4)34-21)30-20-28-9-14(31-32-20)17-15(36)6-11(13-10-29-35(5)33-13)7-16(17)38-19(37)23(25,26)27/h6-7,9-10,12,18,34,36H,8H2,1-5H3,(H,28,30,32)/t12-,18-/m0/s1
InChIKeyVQLZKPNOBIJCNT-SGTLLEGYSA-N
XLogP3.18
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-hydroxy-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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate (CID 155772607) is [2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxy-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]-3-hydroxy-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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate is Cn1ncc(-c2cc(O)c(-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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is VQLZKPNOBIJCNT-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H26F4N8O3/c1-21(2)8-12(18(24)22(3,4)34-21)30-20-28-9-14(31-32-20)17-15(36)6-11(13-10-29-35(5)33-13)7-16(17)38-19(37)23(25,26)27/h6-7,9-10,12,18,34,36H,8H2,1-5H3,(H,28,30,32)/t12-,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]-3-hydroxy-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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 538.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 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]-3-hydroxy-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155772607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).