1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea

C25H20FN3O5 — CID 2959197

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea
SMILESO=C1CC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H20FN3O5/c26-17-7-9-18(10-8-17)27-25(32)28(14-16-6-11-21-22(12-16)34-15-33-21)20-13-23(30)29(24(20)31)19-4-2-1-3-5-19/h1-12,20H,13-15H2,(H,27,32)
InChIKeyARAYFUOASKVHFZ-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.92
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea (PubChem CID 2959197) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea
PubChem CID2959197
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea
SMILESO=C1CC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C25H20FN3O5/c26-17-7-9-18(10-8-17)27-25(32)28(14-16-6-11-21-22(12-16)34-15-33-21)20-13-23(30)29(24(20)31)19-4-2-1-3-5-19/h1-12,20H,13-15H2,(H,27,32)
InChIKeyARAYFUOASKVHFZ-UHFFFAOYSA-N
XLogP3.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
5-Oxo-tetrahydro-thiophene-3-carboxylic acid {[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-(2-fluoro-phenyl)-amide
CID 648727
8-Benzo[1,3]dioxol-5-ylmethyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 10948527
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2839673
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2840641
3-(1,3-Benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
CID 2877731
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 2913839
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3140567
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3141141
2-[3-(3,4-dimethoxybenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3703260
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
1-(1,3-Benzodioxol-5-ylmethyl)-1-(1-tert-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696253

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea (CID 2959197) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea is O=C1CC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea?
The InChIKey is ARAYFUOASKVHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c26-17-7-9-18(10-8-17)27-25(32)28(14-16-6-11-21-22(12-16)34-15-33-21)20-13-23(30)29(24(20)31)19-4-2-1-3-5-19/h1-12,20H,13-15H2,(H,27,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea has a molecular weight of 461.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 2959197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).