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

C21H19F2N3O5 — CID 46640931

IUPACmethyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2C(=O)NC(C)(c3ccc(F)c(F)c3)C2=O)c1
InChIInChI=1S/C21H19F2N3O5/c1-11-4-5-12(18(28)31-3)8-16(11)24-17(27)10-26-19(29)21(2,25-20(26)30)13-6-7-14(22)15(23)9-13/h4-9H,10H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyKUSAIJJUYAFQLE-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.47
Rot. Bonds5

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

methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate (PubChem CID 46640931) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate
PubChem CID46640931
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Namemethyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2C(=O)NC(C)(c3ccc(F)c(F)c3)C2=O)c1
InChIInChI=1S/C21H19F2N3O5/c1-11-4-5-12(18(28)31-3)8-16(11)24-17(27)10-26-19(29)21(2,25-20(26)30)13-6-7-14(22)15(23)9-13/h4-9H,10H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyKUSAIJJUYAFQLE-UHFFFAOYSA-N
XLogP2.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(4R)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40987053
methyl 3-[[2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-methylbenzoate
CID 16550511
N-(5-chloro-2-pyridinyl)-2-[(4R)-4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51935140
5-(3,4-difluorophenyl)-5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 24523461
N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16547541
4-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N,N-diethylbenzamide
CID 46646653
N-(2,5-difluorophenyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51250071
2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 55435825
2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 47094539
methyl 3-[[2-(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)acetyl]amino]-4-methylbenzoate
CID 55304605
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 18284005
N-benzyl-2-[[2-[(4R)-4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzamide
CID 41197783

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate (CID 46640931) is methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)NC(C)(c3ccc(F)c(F)c3)C2=O)c1.
What is the InChIKey of methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate?
The InChIKey is KUSAIJJUYAFQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c1-11-4-5-12(18(28)31-3)8-16(11)24-17(27)10-26-19(29)21(2,25-20(26)30)13-6-7-14(22)15(23)9-13/h4-9H,10H2,1-3H3,(H,24,27)(H,25,30).
What are the key properties of methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate has a molecular weight of 431.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 46640931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).