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)phenol;2,2,2-trifluoroacetic acid

C23H26F4N6O4 — CID 139537088

IUPAC2-[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)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3O)nn2)[C@H](F)C(C)(C)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25FN6O2.C2HF3O2/c1-20(2)10-14(17(22)21(3,4)28-20)25-19-24-11-15(26-27-19)13-6-5-12(9-16(13)29)18-23-7-8-30-18;3-2(4,5)1(6)7/h5-9,11,14,17,28-29H,10H2,1-4H3,(H,24,25,27);(H,6,7)/t14-,17-;/m0./s1
InChIKeySYKKRKXNHINNPC-RVXRQPKJSA-N
MW526.49 g/mol
LogP4.20
Rot. Bonds4

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)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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139537088) has the molecular formula C23H26F4N6O4 and a molecular weight of 526.49 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)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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139537088
Molecular FormulaC23H26F4N6O4
Molecular Weight526.49 g/mol
Exact Mass526.20
IUPAC Name2-[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)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3O)nn2)[C@H](F)C(C)(C)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25FN6O2.C2HF3O2/c1-20(2)10-14(17(22)21(3,4)28-20)25-19-24-11-15(26-27-19)13-6-5-12(9-16(13)29)18-23-7-8-30-18;3-2(4,5)1(6)7/h5-9,11,14,17,28-29H,10H2,1-4H3,(H,24,25,27);(H,6,7)/t14-,17-;/m0./s1
InChIKeySYKKRKXNHINNPC-RVXRQPKJSA-N
XLogP4.20
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)phenol;2,2,2-trifluoroacetic acid 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)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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid (CID 139537088) 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)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-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3O)nn2)[C@H](F)C(C)(C)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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is SYKKRKXNHINNPC-RVXRQPKJSA-N. The full InChI is InChI=1S/C21H25FN6O2.C2HF3O2/c1-20(2)10-14(17(22)21(3,4)28-20)25-19-24-11-15(26-27-19)13-6-5-12(9-16(13)29)18-23-7-8-30-18;3-2(4,5)1(6)7/h5-9,11,14,17,28-29H,10H2,1-4H3,(H,24,25,27);(H,6,7)/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)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-(1,3-oxazol-2-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 526.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 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)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139537088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).