2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C27H27F3N4O4 — CID 169430295

About 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 169430295) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 169430295
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(COc2cccc(O)c2-c2cc(C3CCCNC3)c(C#N)c(N)n2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N4O2.C2HF3O2/c1-16-7-9-17(10-8-16)15-31-23-6-2-5-22(30)24(23)21-12-19(18-4-3-11-28-14-18)20(13-26)25(27)29-21;3-2(4,5)1(6)7/h2,5-10,12,18,28,30H,3-4,11,14-15H2,1H3,(H2,27,29);(H,6,7)
• InChIKey: LQOAJJUXMDISEN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 141.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 169430295) is 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is Cc1ccc(COc2cccc(O)c2-c2cc(C3CCCNC3)c(C#N)c(N)n2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is LQOAJJUXMDISEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C2HF3O2/c1-16-7-9-17(10-8-16)15-31-23-6-2-5-22(30)24(23)21-12-19(18-4-3-11-28-14-18)20(13-26)25(27)29-21;3-2(4,5)1(6)7/h2,5-10,12,18,28,30H,3-4,11,14-15H2,1H3,(H2,27,29);(H,6,7).

What are the key properties of 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 528.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169430295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).