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(4R)-1-((3-(Methyl-11C)-4-pyridinyl)methyl)-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone

PubChem CID
74539761
Structure
(4R)-1-((3-(Methyl-11C)-4-pyridinyl)methyl)-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone_small.png
(4R)-1-((3-(Methyl-11C)-4-pyridinyl)methyl)-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone_3D_Structure.png
Molecular Formula
Synonyms
  • (4R)-1-[[3-(Methyl-11C)-4-pyridinyl]methyl]-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone
  • 2098041-11-1
  • (4R)-1-((3-(Methyl-11C)-4-pyridinyl)methyl)-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone
  • (4R)-1-((3-METHYL-4-PYRIDYL)METHYL)-4-(3,4,5-TRIFLUOROPHENYL)PYRROLIDIN-2-ONE
  • 99PJR3QL3Y
Molecular Weight
319.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-06-16
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(4R)-1-((3-(Methyl-11C)-4-pyridinyl)methyl)-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-1-[(3-(111C)methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C17H15F3N2O/c1-10-7-21-3-2-11(10)8-22-9-13(6-16(22)23)12-4-14(18)17(20)15(19)5-12/h2-5,7,13H,6,8-9H2,1H3/t13-/m0/s1/i1-1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

RFSDYRVOGWHOFT-XOTOJZTHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

[11CH3]C1=C(C=CN=C1)CN2C[C@H](CC2=O)C3=CC(=C(C(=C3)F)F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H15F3N2O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
319.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
319.1250802 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
319.1250802 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
33.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
424
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2021.05.07)

5 Literature

5.1 Consolidated References

5.2 Thieme References

5.3 Chemical Co-Occurrences in Literature

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Classification

7.1 EPA DSSTox Classification

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    (4R)-1-[[3-(Methyl-11C)-4-pyridinyl]methyl]-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone
    https://commonchemistry.cas.org/detail?cas_rn=2098041-11-1
  2. EPA DSSTox
    (4R)-1-[[3-(Methyl-11C)-4-pyridinyl]methyl]-4-(3,4,5-trifluorophenyl)-2-pyrrolidinone
    https://comptox.epa.gov/dashboard/DTXSID801127334
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  4. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  5. Wikidata
  6. PubChem
CONTENTS