4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C34H33N3O — CID 58073267

IUPAC4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(Cc4ccc(Cc5ccccc5)cc4)cn3)CC2)cc1
InChIInChI=1S/C34H33N3O/c35-23-30-10-12-31(13-11-30)25-37-18-16-29(17-19-37)22-34(38)33-15-14-32(24-36-33)21-28-8-6-27(7-9-28)20-26-4-2-1-3-5-26/h1-15,24,29H,16-22,25H2
InChIKeySWZHPHSCERNXIK-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.62
Rot. Bonds9

About 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 58073267) has the molecular formula C34H33N3O and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID58073267
Molecular FormulaC34H33N3O
Molecular Weight499.66 g/mol
Exact Mass499.26
IUPAC Name4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(CC(=O)c3ccc(Cc4ccc(Cc5ccccc5)cc4)cn3)CC2)cc1
InChIInChI=1S/C34H33N3O/c35-23-30-10-12-31(13-11-30)25-37-18-16-29(17-19-37)22-34(38)33-15-14-32(24-36-33)21-28-8-6-27(7-9-28)20-26-4-2-1-3-5-26/h1-15,24,29H,16-22,25H2
InChIKeySWZHPHSCERNXIK-UHFFFAOYSA-N
XLogP6.62
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[2-oxo-2-[5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]ethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073366
5-(4-benzylbenzoyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 122486199
1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-2-(1-benzylpiperidin-4-yl)ethanone
CID 58073212
5-(4-benzylpiperazin-1-yl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710221
4-[[4-[2-[5-[4-(oxan-4-yl)piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073468
4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58456838
4-[[4-[2-[5-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073302
4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073252
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
4-[[4-[2-[5-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]pyrazin-2-yl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073347
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 58073267) is 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CC(=O)c3ccc(Cc4ccc(Cc5ccccc5)cc4)cn3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is SWZHPHSCERNXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O/c35-23-30-10-12-31(13-11-30)25-37-18-16-29(17-19-37)22-34(38)33-15-14-32(24-36-33)21-28-8-6-27(7-9-28)20-26-4-2-1-3-5-26/h1-15,24,29H,16-22,25H2.
What are the key properties of 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 499.66 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[5-[(4-benzylphenyl)methyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).