N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

C21H17F2N3O6 — CID 92509646

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3cc(F)ccc3F)C1=O)OCO2
InChIInChI=1S/C21H17F2N3O6/c1-10(27)12-6-16-17(32-9-31-16)7-15(12)24-18(28)8-26-19(29)21(2,25-20(26)30)13-5-11(22)3-4-14(13)23/h3-7H,8-9H2,1-2H3,(H,24,28)(H,25,30)/t21-/m0/s1
InChIKeyAVZYNVSGUGZPQC-NRFANRHFSA-N
MW445.38 g/mol
LogP2.30
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 92509646) has the molecular formula C21H17F2N3O6 and a molecular weight of 445.38 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
PubChem CID92509646
Molecular FormulaC21H17F2N3O6
Molecular Weight445.38 g/mol
Exact Mass445.11
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3cc(F)ccc3F)C1=O)OCO2
InChIInChI=1S/C21H17F2N3O6/c1-10(27)12-6-16-17(32-9-31-16)7-15(12)24-18(28)8-26-19(29)21(2,25-20(26)30)13-5-11(22)3-4-14(13)23/h3-7H,8-9H2,1-2H3,(H,24,28)(H,25,30)/t21-/m0/s1
InChIKeyAVZYNVSGUGZPQC-NRFANRHFSA-N
XLogP2.30
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 46512802
2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 40985259
N-(4-acetylphenyl)-2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7801295
N-(4-acetylphenyl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7801296
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 7240816
2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7801292
N-(2,5-difluorophenyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51250071
4-[[2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 30123684
4-[[2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzamide
CID 7561970
methyl 2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 78643753
N-[(4-chlorophenyl)methyl]-2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7801238
2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 55374709

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 92509646) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3cc(F)ccc3F)C1=O)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
The InChIKey is AVZYNVSGUGZPQC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17F2N3O6/c1-10(27)12-6-16-17(32-9-31-16)7-15(12)24-18(28)8-26-19(29)21(2,25-20(26)30)13-5-11(22)3-4-14(13)23/h3-7H,8-9H2,1-2H3,(H,24,28)(H,25,30)/t21-/m0/s1.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 445.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 92509646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).