2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile

C₂₉H₃₀ClN₃O₂ — CID 159528984

About 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile (PubChem CID 159528984) has the molecular formula C₂₉H₃₀ClN₃O₂ and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
• PubChem CID: 159528984
• Molecular Formula: C₂₉H₃₀ClN₃O₂
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
• SMILES: CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1
• InChI: InChI=1S/C29H30ClN3O2/c1-28(2)16-19(17-29(3,4)33-28)14-25(34)21-8-9-27(24(30)15-21)35-26-7-5-6-22(23(26)18-31)20-10-12-32-13-11-20/h5-13,15,19,33H,14,16-17H2,1-4H3
• InChIKey: RIPSQJCZKOOQBW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile?

The IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile (CID 159528984) is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile.

What is the SMILES notation for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile?

The canonical SMILES for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile is CC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1.

What is the InChIKey of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile?

The InChIKey is RIPSQJCZKOOQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-28(2)16-19(17-29(3,4)33-28)14-25(34)21-8-9-27(24(30)15-21)35-26-7-5-6-22(23(26)18-31)20-10-12-32-13-11-20/h5-13,15,19,33H,14,16-17H2,1-4H3.

What are the key properties of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile?

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile has a molecular weight of 488.03 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 159528984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159528984 — identifiers, structure, computed properties (public domain)

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