6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile

C29H31ClN2O — CID 10575889

IUPAC6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile
SMILESN#CC(CCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31ClN2O/c30-27-15-13-26(14-16-27)29(33)18-21-32(22-19-29)20-8-7-17-28(23-31,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-16,33H,7-8,17-22H2
InChIKeyONGBBJHKHVDDDE-UHFFFAOYSA-N
MW459.03 g/mol
LogP6.30
Rot. Bonds8

About 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile

6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile (PubChem CID 10575889) has the molecular formula C29H31ClN2O and a molecular weight of 459.03 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile
PubChem CID10575889
Molecular FormulaC29H31ClN2O
Molecular Weight459.03 g/mol
Exact Mass458.21
IUPAC Name6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile
SMILESN#CC(CCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31ClN2O/c30-27-15-13-26(14-16-27)29(33)18-21-32(22-19-29)20-8-7-17-28(23-31,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-16,33H,7-8,17-22H2
InChIKeyONGBBJHKHVDDDE-UHFFFAOYSA-N
XLogP6.30
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile?
The IUPAC name of 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile (CID 10575889) is 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile.
What is the SMILES notation for 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile?
The canonical SMILES for 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile is N#CC(CCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile?
The InChIKey is ONGBBJHKHVDDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O/c30-27-15-13-26(14-16-27)29(33)18-21-32(22-19-29)20-8-7-17-28(23-31,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-16,33H,7-8,17-22H2.
What are the key properties of 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile?
6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile has a molecular weight of 459.03 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylhexanenitrile is sourced from PubChem (CID 10575889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).