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

C18H17F5N2O2 — CID 122518119

IUPAC1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1cc(C2CC(=O)N(/C=C\C(=O)N3CC(F)(F)C3)C2)cc(C(F)(F)F)c1
InChIInChI=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-
InChIKeyDQGDLBIYWDNRHM-IHWYPQMZSA-N
MW388.34 g/mol
LogP3.32
Rot. Bonds3

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 Name1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID122518119
Molecular FormulaC18H17F5N2O2
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1cc(C2CC(=O)N(/C=C\C(=O)N3CC(F)(F)C3)C2)cc(C(F)(F)F)c1
InChIInChI=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-
InChIKeyDQGDLBIYWDNRHM-IHWYPQMZSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).