methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H23F2N3O5 — CID 46815453

IUPACmethyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(C)(c4cc(F)ccc4F)C3=O)c2C)cc1
InChIInChI=1S/C26H23F2N3O5/c1-14-11-19(15(2)31(14)18-8-5-16(6-9-18)23(33)36-4)22(32)13-30-24(34)26(3,29-25(30)35)20-12-17(27)7-10-21(20)28/h5-12H,13H2,1-4H3,(H,29,35)
InChIKeyFPMFFCUNVCBUNX-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.81
Rot. Bonds6

About methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 46815453) has the molecular formula C26H23F2N3O5 and a molecular weight of 495.48 g/mol. Its IUPAC name is methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID46815453
Molecular FormulaC26H23F2N3O5
Molecular Weight495.48 g/mol
Exact Mass495.16
IUPAC Namemethyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(C)(c4cc(F)ccc4F)C3=O)c2C)cc1
InChIInChI=1S/C26H23F2N3O5/c1-14-11-19(15(2)31(14)18-8-5-16(6-9-18)23(33)36-4)22(32)13-30-24(34)26(3,29-25(30)35)20-12-17(27)7-10-21(20)28/h5-12H,13H2,1-4H3,(H,29,35)
InChIKeyFPMFFCUNVCBUNX-UHFFFAOYSA-N
XLogP3.81
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(4-chlorophenyl)-3-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41100981
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4-dione
CID 7801414
methyl 2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 78643753
(5S)-5-(2,5-difluorophenyl)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7561985
(5S)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 41142691
(5R)-3-[2-(2-chlorophenyl)-2-oxoethyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 7562039
methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 47094642
3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 24520307
2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 7801352
(5R)-5-(2,5-difluorophenyl)-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8597585
5-(2-chloro-4-fluorophenyl)-3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 56520377
(5S)-5-(2,5-difluorophenyl)-5-methyl-3-(2-oxo-2-thiophen-2-ylethyl)imidazolidine-2,4-dione
CID 7561979

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 46815453) is methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(C)(c4cc(F)ccc4F)C3=O)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is FPMFFCUNVCBUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O5/c1-14-11-19(15(2)31(14)18-8-5-16(6-9-18)23(33)36-4)22(32)13-30-24(34)26(3,29-25(30)35)20-12-17(27)7-10-21(20)28/h5-12H,13H2,1-4H3,(H,29,35).
What are the key properties of methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 495.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 46815453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).