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US11787798, Example 150

PubChem CID
166173695
Structure
US11787798, Example 150_small.png
US11787798, Example 150_3D_Structure.png
Molecular Formula
Synonyms
  • BDBM626975
  • US11787798, Example 150
  • (racemic)-(2s,4S)-2-((3R,4R)-3-Methyl-4-(3-fluoro-4- (trifluoromethoxy)phenyl)piperidine-1-carbonyl)-7-oxa-5- azaspiro[3.4]octan-6-one;
Molecular Weight
430.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-12-20
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US11787798, Example 150.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3R,4R)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H22F4N2O4/c1-11-9-26(17(27)13-7-19(8-13)10-29-18(28)25-19)5-4-14(11)12-2-3-16(15(21)6-12)30-20(22,23)24/h2-3,6,11,13-14H,4-5,7-10H2,1H3,(H,25,28)/t11-,13?,14+,19?/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RFHCRIKUGQAQQY-RCDUETGZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C[C@H]1CN(CC[C@H]1C2=CC(=C(C=C2)OC(F)(F)F)F)C(=O)C3CC4(C3)COC(=O)N4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H22F4N2O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
430.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.5
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
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
430.15156984 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
430.15156984 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
67.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
682
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
2
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 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS