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1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-hydroxymethyl-piperidin-1-ylmethyl)-piperidin-1-yl]-pentan-2-one O-methyl-oxime

PubChem CID
44363979
Structure
1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-hydroxymethyl-piperidin-1-ylmethyl)-piperidin-1-yl]-pentan-2-one O-methyl-oxime_small.png
1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-hydroxymethyl-piperidin-1-ylmethyl)-piperidin-1-yl]-pentan-2-one O-methyl-oxime_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL356268
  • BDBM50096947
  • 1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-hydroxymethyl-piperidin-1-ylmethyl)-piperidin-1-yl]-pentan-2-one O-methyl-oxime
Molecular Weight
712.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-hydroxymethyl-piperidin-1-ylmethyl)-piperidin-1-yl]-pentan-2-one O-methyl-oxime.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[[1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperidin-4-yl]methyl]piperidin-2-yl]methanol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C33H41Cl2F6N3O3/c1-46-42-31(21-47-20-23-14-25(32(36,37)38)17-26(15-23)33(39,40)41)28(24-5-6-29(34)30(35)16-24)9-13-43-11-7-22(8-12-43)18-44-10-3-2-4-27(44)19-45/h5-6,14-17,22,27-28,45H,2-4,7-13,18-21H2,1H3/b42-31+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VHRZZRMHNFWXJO-FEMONOMJSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CO/N=C(\COCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)/C(CCN2CCC(CC2)CN3CCCCC3CO)C4=CC(=C(C=C4)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H41Cl2F6N3O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Pharos Ligand 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
712.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
711.2429165 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
711.2429165 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
57.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
947
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 2019.01.04)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-hydroxymethyl-piperidin-1-ylmethyl)-piperidin-1-yl]-pentan-2-one O-methyl-oxime
    https://pharos.nih.gov/ligands/CDQBNZ92T755
  3. PubChem
CONTENTS