5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile

C21H26ClN3O — CID 10571296

IUPAC5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile
SMILESCn1cccc1C(C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O/c1-24-12-3-5-20(24)17(16-23)4-2-13-25-14-10-21(26,11-15-25)18-6-8-19(22)9-7-18/h3,5-9,12,17,26H,2,4,10-11,13-15H2,1H3
InChIKeyREUWUBBSGRWODF-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.05
Rot. Bonds6

About 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile

5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile (PubChem CID 10571296) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile
PubChem CID10571296
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile
SMILESCn1cccc1C(C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O/c1-24-12-3-5-20(24)17(16-23)4-2-13-25-14-10-21(26,11-15-25)18-6-8-19(22)9-7-18/h3,5-9,12,17,26H,2,4,10-11,13-15H2,1H3
InChIKeyREUWUBBSGRWODF-UHFFFAOYSA-N
XLogP4.05
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile?
The IUPAC name of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile (CID 10571296) is 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile?
The canonical SMILES for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile is Cn1cccc1C(C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile?
The InChIKey is REUWUBBSGRWODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-24-12-3-5-20(24)17(16-23)4-2-13-25-14-10-21(26,11-15-25)18-6-8-19(22)9-7-18/h3,5-9,12,17,26H,2,4,10-11,13-15H2,1H3.
What are the key properties of 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile?
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile has a molecular weight of 371.91 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-methylpyrrol-2-yl)pentanenitrile is sourced from PubChem (CID 10571296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).