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

C24H29ClN2O — CID 10548809

IUPAC5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile
SMILESCCC(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H29ClN2O/c1-2-23(19-26,20-7-4-3-5-8-20)13-6-16-27-17-14-24(28,15-18-27)21-9-11-22(25)12-10-21/h3-5,7-12,28H,2,6,13-18H2,1H3
InChIKeyOJXDWPYENNRUMU-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.28
Rot. Bonds7

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

5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile (PubChem CID 10548809) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile
PubChem CID10548809
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC Name5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile
SMILESCCC(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H29ClN2O/c1-2-23(19-26,20-7-4-3-5-8-20)13-6-16-27-17-14-24(28,15-18-27)21-9-11-22(25)12-10-21/h3-5,7-12,28H,2,6,13-18H2,1H3
InChIKeyOJXDWPYENNRUMU-UHFFFAOYSA-N
XLogP5.28
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile?
The IUPAC name of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile (CID 10548809) is 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile?
The canonical SMILES for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile is CCC(C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile?
The InChIKey is OJXDWPYENNRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O/c1-2-23(19-26,20-7-4-3-5-8-20)13-6-16-27-17-14-24(28,15-18-27)21-9-11-22(25)12-10-21/h3-5,7-12,28H,2,6,13-18H2,1H3.
What are the key properties of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile?
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile has a molecular weight of 396.96 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-ethyl-2-phenylpentanenitrile is sourced from PubChem (CID 10548809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).