1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

C18H17F5N2O2 — CID 122518119

About 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one

1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 122518119) has the molecular formula C18H17F5N2O2 and a molecular weight of 388.34 g/mol. Its IUPAC name is 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 122518119
• Molecular Formula: C18H17F5N2O2
• Molecular Weight: 388.34 g/mol
• Exact Mass: 388.12
• IUPAC Name: 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
• SMILES: Cc1cc(C2CC(=O)N(/C=C\C(=O)N3CC(F)(F)C3)C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H17F5N2O2/c1-11-4-12(6-14(5-11)18(21,22)23)13-7-16(27)24(8-13)3-2-15(26)25-9-17(19,20)10-25/h2-6,13H,7-10H2,1H3/b3-2-
• InChIKey: DQGDLBIYWDNRHM-IHWYPQMZSA-N
• XLogP: 3.32
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.34
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 122518119) is 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1cc(C2CC(=O)N(/C=C\C(=O)N3CC(F)(F)C3)C2)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The InChIKey is DQGDLBIYWDNRHM-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H17F5N2O2/c1-11-4-12(6-14(5-11)18(21,22)23)13-7-16(27)24(8-13)3-2-15(26)25-9-17(19,20)10-25/h2-6,13H,7-10H2,1H3/b3-2-.

What are the key properties of 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one?

1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 388.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 122518119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).