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

C29H30ClN3O2 — CID 159528984

IUPAC2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=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
InChIKeyRIPSQJCZKOOQBW-UHFFFAOYSA-N
MW488.03 g/mol
LogP7.20
Rot. Bonds6

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 Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
PubChem CID159528984
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=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
InChIKeyRIPSQJCZKOOQBW-UHFFFAOYSA-N
XLogP7.20
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;1-(4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158271260
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 158066458
3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
CID 157104094
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
CID 158194580
2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile
CID 158227014
1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158959899
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile
CID 159076322
2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;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-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile
CID 159528981
3-chloro-4-[(4-cyano-5-pyridin-4-yl-3-pyridinyl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67679152
2-(2-amino-4-pyridinyl)-6-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyrazol-1-yl]acetic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(methylaminomethyl)benzonitrile;bis(2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile)
CID 159960093

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).