1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione

C21H22FN3O4 — CID 2482373

IUPAC1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H22FN3O4/c1-12(2)10-23-19(27)20(28)24(21(23)29)11-18(26)15-9-13(3)25(14(15)4)17-8-6-5-7-16(17)22/h5-9,12H,10-11H2,1-4H3
InChIKeyKFQHIGZARIQHAV-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.86
Rot. Bonds6

About 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione

1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione (PubChem CID 2482373) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
PubChem CID2482373
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H22FN3O4/c1-12(2)10-23-19(27)20(28)24(21(23)29)11-18(26)15-9-13(3)25(14(15)4)17-8-6-5-7-16(17)22/h5-9,12H,10-11H2,1-4H3
InChIKeyKFQHIGZARIQHAV-UHFFFAOYSA-N
XLogP2.86
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione (CID 2482373) is 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)c(C)n1-c1ccccc1F.
What is the InChIKey of 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The InChIKey is KFQHIGZARIQHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-12(2)10-23-19(27)20(28)24(21(23)29)11-18(26)15-9-13(3)25(14(15)4)17-8-6-5-7-16(17)22/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione has a molecular weight of 399.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 2482373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).