(3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one

C22H22Cl2FN3O — CID 70168177

IUPAC(3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
SMILESCN1CCN(c2cccc(/C=C3\CCN(c4ccc(Cl)c(Cl)c4)C3=O)c2F)CC1
InChIInChI=1S/C22H22Cl2FN3O/c1-26-9-11-27(12-10-26)20-4-2-3-15(21(20)25)13-16-7-8-28(22(16)29)17-5-6-18(23)19(24)14-17/h2-6,13-14H,7-12H2,1H3/b16-13+
InChIKeyYADULQVUKHEABH-DTQAZKPQSA-N
MW434.34 g/mol
LogP4.70
Rot. Bonds3

About (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one

(3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one (PubChem CID 70168177) has the molecular formula C22H22Cl2FN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
PubChem CID70168177
Molecular FormulaC22H22Cl2FN3O
Molecular Weight434.34 g/mol
Exact Mass433.11
IUPAC Name(3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
SMILESCN1CCN(c2cccc(/C=C3\CCN(c4ccc(Cl)c(Cl)c4)C3=O)c2F)CC1
InChIInChI=1S/C22H22Cl2FN3O/c1-26-9-11-27(12-10-26)20-4-2-3-15(21(20)25)13-16-7-8-28(22(16)29)17-5-6-18(23)19(24)14-17/h2-6,13-14H,7-12H2,1H3/b16-13+
InChIKeyYADULQVUKHEABH-DTQAZKPQSA-N
XLogP4.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one (CID 70168177) is (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one is CN1CCN(c2cccc(/C=C3\CCN(c4ccc(Cl)c(Cl)c4)C3=O)c2F)CC1.
What is the InChIKey of (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The InChIKey is YADULQVUKHEABH-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O/c1-26-9-11-27(12-10-26)20-4-2-3-15(21(20)25)13-16-7-8-28(22(16)29)17-5-6-18(23)19(24)14-17/h2-6,13-14H,7-12H2,1H3/b16-13+.
What are the key properties of (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
(3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one has a molecular weight of 434.34 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3,4-dichlorophenyl)-3-[[2-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 70168177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).