1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea

C22H24FN3O — CID 20928482

IUPAC1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
SMILESCCc1ccc(NC(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H24FN3O/c1-4-17-5-9-20(10-6-17)25-22(27)24-14-18-13-15(2)26(16(18)3)21-11-7-19(23)8-12-21/h5-13H,4,14H2,1-3H3,(H2,24,25,27)
InChIKeyZNPRALXYIDPZNU-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.12
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea

1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea (PubChem CID 20928482) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
PubChem CID20928482
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
SMILESCCc1ccc(NC(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H24FN3O/c1-4-17-5-9-20(10-6-17)25-22(27)24-14-18-13-15(2)26(16(18)3)21-11-7-19(23)8-12-21/h5-13H,4,14H2,1-3H3,(H2,24,25,27)
InChIKeyZNPRALXYIDPZNU-UHFFFAOYSA-N
XLogP5.12
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea (CID 20928482) is 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea is CCc1ccc(NC(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
The InChIKey is ZNPRALXYIDPZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-4-17-5-9-20(10-6-17)25-22(27)24-14-18-13-15(2)26(16(18)3)21-11-7-19(23)8-12-21/h5-13H,4,14H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea has a molecular weight of 365.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea is sourced from PubChem (CID 20928482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).