4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile

C29H29N3O — CID 10789018

IUPAC4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N3O/c30-22-24-12-14-27(15-13-24)29(33)17-20-32(21-18-29)19-7-16-28(23-31,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15,33H,7,16-21H2
InChIKeySMLYXACROHVGEK-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.13
Rot. Bonds7

About 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile

4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile (PubChem CID 10789018) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile
PubChem CID10789018
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N3O/c30-22-24-12-14-27(15-13-24)29(33)17-20-32(21-18-29)19-7-16-28(23-31,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15,33H,7,16-21H2
InChIKeySMLYXACROHVGEK-UHFFFAOYSA-N
XLogP5.13
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile;hydrochloride
CID 56972186
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diphenylbutanenitrile
CID 154841334
5-[4-(2-chlorophenyl)piperazin-1-yl]-2,2-diphenylpentanenitrile
CID 102175155
4-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 133138266
4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 72858337
4-[4-(4-hydroxyphenyl)piperazin-1-yl]-2,2-diphenylbutanenitrile
CID 112799666
4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidin-4-ol
CID 10892851
1-(2-aminoethyl)-4-phenylpiperidin-4-ol
CID 15289503
4-[4-(N-ethylanilino)-4-prop-1-en-2-ylpiperidin-1-yl]-2,2-diphenylbutanenitrile
CID 89211247
1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
CID 11734303
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-2-piperidin-4-ylacetamide
CID 70099387

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile (CID 10789018) is 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile is N#Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile?
The InChIKey is SMLYXACROHVGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c30-22-24-12-14-27(15-13-24)29(33)17-20-32(21-18-29)19-7-16-28(23-31,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15,33H,7,16-21H2.
What are the key properties of 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile?
4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile has a molecular weight of 435.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyano-4,4-diphenylbutyl)-4-hydroxypiperidin-4-yl]benzonitrile is sourced from PubChem (CID 10789018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).