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)phenol;2,2,2-trifluoroacetic acid

C23H28F4N8O3 — CID 139537457

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN8O.C2HF3O2/c1-20(2)9-14(18(22)21(3,4)29-20)25-19-23-10-16(26-27-19)13-7-6-12(8-17(13)31)15-11-24-30(5)28-15;3-2(4,5)1(6)7/h6-8,10-11,14,18,29,31H,9H2,1-5H3,(H,23,25,27);(H,6,7)/t14-,18-;/m0./s1
InChIKeyDUZCTBHNIXOGDD-DJKAKHFESA-N
MW540.52 g/mol
LogP3.34
Rot. Bonds4

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)phenol;2,2,2-trifluoroacetic acid

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)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139537457) has the molecular formula C23H28F4N8O3 and a molecular weight of 540.52 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)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139537457
Molecular FormulaC23H28F4N8O3
Molecular Weight540.52 g/mol
Exact Mass540.22
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN8O.C2HF3O2/c1-20(2)9-14(18(22)21(3,4)29-20)25-19-23-10-16(26-27-19)13-7-6-12(8-17(13)31)15-11-24-30(5)28-15;3-2(4,5)1(6)7/h6-8,10-11,14,18,29,31H,9H2,1-5H3,(H,23,25,27);(H,6,7)/t14-,18-;/m0./s1
InChIKeyDUZCTBHNIXOGDD-DJKAKHFESA-N
XLogP3.34
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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)phenol;2,2,2-trifluoroacetic acid?
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)phenol;2,2,2-trifluoroacetic acid (CID 139537457) 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)phenol;2,2,2-trifluoroacetic acid.
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)phenol;2,2,2-trifluoroacetic acid?
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)phenol;2,2,2-trifluoroacetic acid is Cn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1.O=C(O)C(F)(F)F.
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)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is DUZCTBHNIXOGDD-DJKAKHFESA-N. The full InChI is InChI=1S/C21H27FN8O.C2HF3O2/c1-20(2)9-14(18(22)21(3,4)29-20)25-19-23-10-16(26-27-19)13-7-6-12(8-17(13)31)15-11-24-30(5)28-15;3-2(4,5)1(6)7/h6-8,10-11,14,18,29,31H,9H2,1-5H3,(H,23,25,27);(H,6,7)/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)phenol;2,2,2-trifluoroacetic acid?
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)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 540.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 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)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139537457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).