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

C22H24Cl2N2O — CID 10501338

IUPAC2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C22H24Cl2N2O/c23-19-9-7-18(8-10-19)22(27)11-14-26(15-12-22)13-3-4-17(16-25)20-5-1-2-6-21(20)24/h1-2,5-10,17,27H,3-4,11-15H2
InChIKeyAAGZGAWWUCIKSD-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.36
Rot. Bonds6

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

2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile (PubChem CID 10501338) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile
PubChem CID10501338
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C22H24Cl2N2O/c23-19-9-7-18(8-10-19)22(27)11-14-26(15-12-22)13-3-4-17(16-25)20-5-1-2-6-21(20)24/h1-2,5-10,17,27H,3-4,11-15H2
InChIKeyAAGZGAWWUCIKSD-UHFFFAOYSA-N
XLogP5.36
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
The IUPAC name of 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile (CID 10501338) is 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile is N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
The InChIKey is AAGZGAWWUCIKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c23-19-9-7-18(8-10-19)22(27)11-14-26(15-12-22)13-3-4-17(16-25)20-5-1-2-6-21(20)24/h1-2,5-10,17,27H,3-4,11-15H2.
What are the key properties of 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile?
2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile has a molecular weight of 403.35 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]pentanenitrile is sourced from PubChem (CID 10501338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).