2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

C26H22FN3O6 — CID 1288470

IUPAC2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C26H22FN3O6/c1-34-20-9-7-19(8-10-20)30-25(32)21(13-24(31)28-18-5-3-17(27)4-6-18)29(26(30)33)14-16-2-11-22-23(12-16)36-15-35-22/h2-12,21H,13-15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyYYDDWHGWHYTDOX-NRFANRHFSA-N
MW491.48 g/mol
LogP3.93
Rot. Bonds7

About 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 1288470) has the molecular formula C26H22FN3O6 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID1288470
Molecular FormulaC26H22FN3O6
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C26H22FN3O6/c1-34-20-9-7-19(8-10-20)30-25(32)21(13-24(31)28-18-5-3-17(27)4-6-18)29(26(30)33)14-16-2-11-22-23(12-16)36-15-35-22/h2-12,21H,13-15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyYYDDWHGWHYTDOX-NRFANRHFSA-N
XLogP3.93
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 40774799
2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 40774800
2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 40775303
2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 1303530
2-[3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 3371767
methyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 2949727
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
CID 2950271
ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1265374
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 3662990
N-(4-ethoxyphenyl)-2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 92690485
2-[(4R)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41284802
2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 40805632

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 1288470) is 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is YYDDWHGWHYTDOX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22FN3O6/c1-34-20-9-7-19(8-10-20)30-25(32)21(13-24(31)28-18-5-3-17(27)4-6-18)29(26(30)33)14-16-2-11-22-23(12-16)36-15-35-22/h2-12,21H,13-15H2,1H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 491.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1288470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).