5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

C25H24FN3O2 — CID 4538362

IUPAC5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(C)cc(-n2c(C)cc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)c2C)c1
InChIInChI=1S/C25H24FN3O2/c1-15-9-16(2)11-21(10-15)29-17(3)12-20(18(29)4)13-23-24(30)28(25(31)27-23)14-19-7-5-6-8-22(19)26/h5-13H,14H2,1-4H3,(H,27,31)
InChIKeyOTAISWGYFUWMAC-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.94
Rot. Bonds4

About 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 4538362) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID4538362
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(C)cc(-n2c(C)cc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)c2C)c1
InChIInChI=1S/C25H24FN3O2/c1-15-9-16(2)11-21(10-15)29-17(3)12-20(18(29)4)13-23-24(30)28(25(31)27-23)14-19-7-5-6-8-22(19)26/h5-13H,14H2,1-4H3,(H,27,31)
InChIKeyOTAISWGYFUWMAC-UHFFFAOYSA-N
XLogP4.94
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126076286
(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126103325
(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126077392
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126104375
(5E)-1-benzyl-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126156167
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 900295
2-[3-[(E)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126105856
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
5-[(2,6-dimethylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 68654624
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126110932
methyl 2-[(4E)-4-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6053581

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 4538362) is 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is Cc1cc(C)cc(-n2c(C)cc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)c2C)c1.
What is the InChIKey of 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is OTAISWGYFUWMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-15-9-16(2)11-21(10-15)29-17(3)12-20(18(29)4)13-23-24(30)28(25(31)27-23)14-19-7-5-6-8-22(19)26/h5-13H,14H2,1-4H3,(H,27,31).
What are the key properties of 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 417.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 4538362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).