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4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]pyridin-3-yl]benzonitrile

PubChem CID
127027039
Structure
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]pyridin-3-yl]benzonitrile_small.png
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]pyridin-3-yl]benzonitrile_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL3759797
  • BDBM50142237
  • PD082909
Molecular Weight
437.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2017-06-06
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-[5-(Piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]pyridin-3-yl]benzonitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]pyridin-3-yl]benzonitrile
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C25H22F3N3O/c26-25(27,28)21-7-5-20(6-8-21)24-23(19-3-1-17(14-29)2-4-19)13-22(15-31-24)32-16-18-9-11-30-12-10-18/h1-8,13,15,18,30H,9-12,16H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

URSFJBVFWHGGHN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CNCCC1COC2=CC(=C(N=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C#N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H22F3N3O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
437.17149682 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
437.17149682 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
626
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEMBL Target Tree

6.2 PFAS and Fluorinated Organic Compounds in PubChem

6.3 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS