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Small Molecules & Compound Libraries
5-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidyl]-2,2-diphenyl-pentanenitrile , CAS No.C669028

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5-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidyl]-2,2-diphenyl-pentanenitrile , CAS No.C669028

COA

Molecular Weight: 445
PubChem CID: 9889700

In stock

Item Number

C669028

Grouped product items
SKU	Size	Availability	Price	Qty
C669028-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
C669028-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	VUF-2274 \| 5-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-2,2-diphenyl-pentanenitrile \| 5-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-2,2-diphenylpentanenitrile \| 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile \| BERLEX COMPOUND \|

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Diphenylacetonitriles

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylacetonitriles
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylacetonitriles
Alternative Parents	Diphenylmethanes Phenylpiperidines Phenylbutylamines Chlorobenzenes Aralkylamines Aryl chlorides Tertiary alcohols Trialkylamines Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Diphenylacetonitrile - Diphenylmethane - Phenylpiperidine - Phenylbutylamine - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	5.6

Associated Targets(Human)

CCR1 Tchem C-C chemokine receptor type 1 (2 Activities)

Discover Target: CCR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCR3 Tchem C-C chemokine receptor type 3 (1666 Activities)

Discover Target: CCR3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

US28 Human herpesvirus 5 chemokine receptor (84 Activities)

Discover Target: US28

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile
INCHI	InChI=1S/C28H29ClN2O/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
InChIKey	MEEJEEVTIVAOJP-UHFFFAOYSA-N
Smiles	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
Isomeric SMILES	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
PubChem CID	9889700
Molecular Weight	445

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	445.000 g/mol
XLogP3	5.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	444.197 Da
Monoisotopic Mass	444.197 Da
Topological Polar Surface Area	47.300 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	597.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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