2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile

C22H24BrClN2O — CID 10837160

IUPAC2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br
InChIInChI=1S/C22H24BrClN2O/c23-21-6-2-1-5-20(21)17(16-25)4-3-13-26-14-11-22(27,12-15-26)18-7-9-19(24)10-8-18/h1-2,5-10,17,27H,3-4,11-15H2
InChIKeyFNJIYBAEJIZIOM-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.47
Rot. Bonds6

About 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile

2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile (PubChem CID 10837160) has the molecular formula C22H24BrClN2O and a molecular weight of 447.80 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile
PubChem CID10837160
Molecular FormulaC22H24BrClN2O
Molecular Weight447.80 g/mol
Exact Mass446.08
IUPAC Name2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br
InChIInChI=1S/C22H24BrClN2O/c23-21-6-2-1-5-20(21)17(16-25)4-3-13-26-14-11-22(27,12-15-26)18-7-9-19(24)10-8-18/h1-2,5-10,17,27H,3-4,11-15H2
InChIKeyFNJIYBAEJIZIOM-UHFFFAOYSA-N
XLogP5.47
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
The IUPAC name of 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile (CID 10837160) is 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile is N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
The InChIKey is FNJIYBAEJIZIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN2O/c23-21-6-2-1-5-20(21)17(16-25)4-3-13-26-14-11-22(27,12-15-26)18-7-9-19(24)10-8-18/h1-2,5-10,17,27H,3-4,11-15H2.
What are the key properties of 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile has a molecular weight of 447.80 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile is sourced from PubChem (CID 10837160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).