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

C28H29BrN2O — CID 10576989

IUPAC5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29BrN2O/c29-26-14-12-25(13-15-26)28(32)17-20-31(21-18-28)19-7-16-27(22-30,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,32H,7,16-21H2
InChIKeyJAUZNKYWTNLAFX-UHFFFAOYSA-N
MW489.46 g/mol
LogP6.02
Rot. Bonds7

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

5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile (PubChem CID 10576989) has the molecular formula C28H29BrN2O and a molecular weight of 489.46 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
PubChem CID10576989
Molecular FormulaC28H29BrN2O
Molecular Weight489.46 g/mol
Exact Mass488.15
IUPAC Name5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
SMILESN#CC(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29BrN2O/c29-26-14-12-25(13-15-26)28(32)17-20-31(21-18-28)19-7-16-27(22-30,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,32H,7,16-21H2
InChIKeyJAUZNKYWTNLAFX-UHFFFAOYSA-N
XLogP6.02
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
The IUPAC name of 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile (CID 10576989) is 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile.
What is the SMILES notation for 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
The canonical SMILES for 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile is N#CC(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
The InChIKey is JAUZNKYWTNLAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O/c29-26-14-12-25(13-15-26)28(32)17-20-31(21-18-28)19-7-16-27(22-30,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-15,32H,7,16-21H2.
What are the key properties of 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile?
5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile has a molecular weight of 489.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile is sourced from PubChem (CID 10576989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).