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

C21H24FN3O2 — CID 126104375

IUPAC(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)(C)C
InChIInChI=1S/C21H24FN3O2/c1-13-10-16(14(2)25(13)21(3,4)5)11-18-19(26)24(20(27)23-18)12-15-8-6-7-9-17(15)22/h6-11H,12H2,1-5H3,(H,23,27)/b18-11+
InChIKeyNCWXZMAOIRHULF-WOJGMQOQSA-N
MW369.44 g/mol
LogP4.09
Rot. Bonds3

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

(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126104375) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID126104375
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)(C)C
InChIInChI=1S/C21H24FN3O2/c1-13-10-16(14(2)25(13)21(3,4)5)11-18-19(26)24(20(27)23-18)12-15-8-6-7-9-17(15)22/h6-11H,12H2,1-5H3,(H,23,27)/b18-11+
InChIKeyNCWXZMAOIRHULF-WOJGMQOQSA-N
XLogP4.09
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 4538362
(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126077392
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126076286
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 900295
(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126103325
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126110932
5-[(2,6-dimethylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 68654624
(5E)-3-[(2-fluorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]imidazolidine-2,4-dione
CID 2187981
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2188404
5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2938431
(5E)-3-[(2-fluorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]imidazolidine-2,4-dione
CID 751920
(5E)-3-[(2-fluorophenyl)methyl]-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]imidazolidine-2,4-dione
CID 126108818

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126104375) is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)(C)C.
What is the InChIKey of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is NCWXZMAOIRHULF-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-13-10-16(14(2)25(13)21(3,4)5)11-18-19(26)24(20(27)23-18)12-15-8-6-7-9-17(15)22/h6-11H,12H2,1-5H3,(H,23,27)/b18-11+.
What are the key properties of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 369.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126104375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).