5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile

C28H28Cl2N2O — CID 10528677

IUPAC5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28Cl2N2O/c29-25-18-24(19-26(30)20-25)28(33)13-16-32(17-14-28)15-7-12-27(21-31,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,18-20,33H,7,12-17H2
InChIKeyJDLFQOUTQUGCED-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.57
Rot. Bonds7

About 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile

5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile (PubChem CID 10528677) has the molecular formula C28H28Cl2N2O and a molecular weight of 479.45 g/mol. Its IUPAC name is 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile.

Molecular Properties

Compound Name5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
PubChem CID10528677
Molecular FormulaC28H28Cl2N2O
Molecular Weight479.45 g/mol
Exact Mass478.16
IUPAC Name5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28Cl2N2O/c29-25-18-24(19-26(30)20-25)28(33)13-16-32(17-14-28)15-7-12-27(21-31,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,18-20,33H,7,12-17H2
InChIKeyJDLFQOUTQUGCED-UHFFFAOYSA-N
XLogP6.57
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
The IUPAC name of 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile (CID 10528677) is 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile.
What is the SMILES notation for 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
The canonical SMILES for 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile is N#CC(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
The InChIKey is JDLFQOUTQUGCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O/c29-25-18-24(19-26(30)20-25)28(33)13-16-32(17-14-28)15-7-12-27(21-31,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,18-20,33H,7,12-17H2.
What are the key properties of 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile has a molecular weight of 479.45 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile is sourced from PubChem (CID 10528677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).