2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile

C24H26ClFN2O2 — CID 159076322

IUPAC2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3ccc(F)cc3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C24H26ClFN2O2/c1-23(2)12-15(13-24(3,4)28-23)9-20(29)16-5-7-22(19(25)11-16)30-21-8-6-18(26)10-17(21)14-27/h5-8,10-11,15,28H,9,12-13H2,1-4H3
InChIKeyKAHIRVNASGNEHO-UHFFFAOYSA-N
MW428.94 g/mol
LogP6.27
Rot. Bonds5

About 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile (PubChem CID 159076322) has the molecular formula C24H26ClFN2O2 and a molecular weight of 428.94 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile
PubChem CID159076322
Molecular FormulaC24H26ClFN2O2
Molecular Weight428.94 g/mol
Exact Mass428.17
IUPAC Name2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile
SMILESCC1(C)CC(CC(=O)c2ccc(Oc3ccc(F)cc3C#N)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C24H26ClFN2O2/c1-23(2)12-15(13-24(3,4)28-23)9-20(29)16-5-7-22(19(25)11-16)30-21-8-6-18(26)10-17(21)14-27/h5-8,10-11,15,28H,9,12-13H2,1-4H3
InChIKeyKAHIRVNASGNEHO-UHFFFAOYSA-N
XLogP6.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 158066458
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
CID 159528984
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
CID 158194580
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
2-[2-benzyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 159925868
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
1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158959899
3-chloro-4-(2-cyanophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 57344336
2-ethyl-6-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 159430508
2-(2-chloro-4-methylphenoxy)-5-fluorobenzonitrile
CID 55232518
3-chloro-4-hydroxybenzoic acid;1-(3-chloro-4-hydroxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone;1-(3-chloro-4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone;iodobenzene;2,2,6,6-tetramethylpiperidin-4-amine
CID 159153851

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile (CID 159076322) is 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile is CC1(C)CC(CC(=O)c2ccc(Oc3ccc(F)cc3C#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]-5-fluorobenzonitrile?
The InChIKey is KAHIRVNASGNEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O2/c1-23(2)12-15(13-24(3,4)28-23)9-20(29)16-5-7-22(19(25)11-16)30-21-8-6-18(26)10-17(21)14-27/h5-8,10-11,15,28H,9,12-13H2,1-4H3.
What are the key properties of 2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile?
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-5-fluorobenzonitrile has a molecular weight of 428.94 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-fluorobenzonitrile is sourced from PubChem (CID 159076322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).