[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate

C22H20FN3O5 — CID 40943155

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate (PubChem CID 40943155) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

• Compound Name: [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate
• PubChem CID: 40943155
• Molecular Formula: C22H20FN3O5
• Molecular Weight: 425.42 g/mol
• Exact Mass: 425.14
• IUPAC Name: [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate
• SMILES: Cc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1F
• InChI: InChI=1S/C22H20FN3O5/c1-13-6-7-15(10-17(13)23)24-18(27)12-31-19(28)11-26-20(29)22(25-21(26)30)9-8-14-4-2-3-5-16(14)22/h2-7,10H,8-9,11-12H2,1H3,(H,24,27)(H,25,30)/t22-/m0/s1
• InChIKey: MXDSMOLNBQEXGF-QFIPXVFZSA-N
• XLogP: 2.01
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.42
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate (CID 40943155) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate.

What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate is Cc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1F.

What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

The InChIKey is MXDSMOLNBQEXGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-13-6-7-15(10-17(13)23)24-18(27)12-31-19(28)11-26-20(29)22(25-21(26)30)9-8-14-4-2-3-5-16(14)22/h2-7,10H,8-9,11-12H2,1H3,(H,24,27)(H,25,30)/t22-/m0/s1.

What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate?

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 425.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 40943155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).