(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C20H22FN3O2 — CID 1003683

IUPAC(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1C(C)C
InChIInChI=1S/C20H22FN3O2/c1-12(2)24-13(3)9-16(14(24)4)10-18-19(25)23(20(26)22-18)11-15-5-7-17(21)8-6-15/h5-10,12H,11H2,1-4H3,(H,22,26)/b18-10+
InChIKeyXYKPEFYOIPSYIG-VCHYOVAHSA-N
MW355.41 g/mol
LogP3.92
Rot. Bonds4

About (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 1003683) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID1003683
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1C(C)C
InChIInChI=1S/C20H22FN3O2/c1-12(2)24-13(3)9-16(14(24)4)10-18-19(25)23(20(26)22-18)11-15-5-7-17(21)8-6-15/h5-10,12H,11H2,1-4H3,(H,22,26)/b18-10+
InChIKeyXYKPEFYOIPSYIG-VCHYOVAHSA-N
XLogP3.92
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 1003683) is (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is Cc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1C(C)C.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is XYKPEFYOIPSYIG-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-12(2)24-13(3)9-16(14(24)4)10-18-19(25)23(20(26)22-18)11-15-5-7-17(21)8-6-15/h5-10,12H,11H2,1-4H3,(H,22,26)/b18-10+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 355.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 1003683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).