6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid

C26H30Cl2N2O2 — CID 70339133

IUPAC6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid
SMILESN#CC(CCC(=O)O)(CCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2N2O2/c27-23-7-6-22(17-24(23)28)18-26(19-29,11-8-25(31)32)12-15-30-13-9-21(10-14-30)16-20-4-2-1-3-5-20/h1-7,17,21H,8-16,18H2,(H,31,32)
InChIKeyXSXUSQDODKFLSV-UHFFFAOYSA-N
MW473.44 g/mol
LogP6.26
Rot. Bonds10

About 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid

6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid (PubChem CID 70339133) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid
PubChem CID70339133
Molecular FormulaC26H30Cl2N2O2
Molecular Weight473.44 g/mol
Exact Mass472.17
IUPAC Name6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid
SMILESN#CC(CCC(=O)O)(CCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H30Cl2N2O2/c27-23-7-6-22(17-24(23)28)18-26(19-29,11-8-25(31)32)12-15-30-13-9-21(10-14-30)16-20-4-2-1-3-5-20/h1-7,17,21H,8-16,18H2,(H,31,32)
InChIKeyXSXUSQDODKFLSV-UHFFFAOYSA-N
XLogP6.26
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid (CID 70339133) is 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid is N#CC(CCC(=O)O)(CCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid?
The InChIKey is XSXUSQDODKFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c27-23-7-6-22(17-24(23)28)18-26(19-29,11-8-25(31)32)12-15-30-13-9-21(10-14-30)16-20-4-2-1-3-5-20/h1-7,17,21H,8-16,18H2,(H,31,32).
What are the key properties of 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid?
6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid has a molecular weight of 473.44 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid is sourced from PubChem (CID 70339133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).