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

C21H20FN3O3 — CID 20928515

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-13-9-15(14(2)25(13)18-6-3-16(22)4-7-18)11-23-21(26)24-17-5-8-19-20(10-17)28-12-27-19/h3-10H,11-12H2,1-2H3,(H2,23,24,26)
InChIKeyRHLHKRFUASDXFV-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.28
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea (PubChem CID 20928515) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
PubChem CID20928515
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-13-9-15(14(2)25(13)18-6-3-16(22)4-7-18)11-23-21(26)24-17-5-8-19-20(10-17)28-12-27-19/h3-10H,11-12H2,1-2H3,(H2,23,24,26)
InChIKeyRHLHKRFUASDXFV-UHFFFAOYSA-N
XLogP4.28
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea (CID 20928515) is 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
The InChIKey is RHLHKRFUASDXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-13-9-15(14(2)25(13)18-6-3-16(22)4-7-18)11-23-21(26)24-17-5-8-19-20(10-17)28-12-27-19/h3-10H,11-12H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea has a molecular weight of 381.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea is sourced from PubChem (CID 20928515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).