2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide

C30H31F2N5O3S — CID 162579895

About 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide

2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide (PubChem CID 162579895) has the molecular formula C30H31F2N5O3S and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide
• PubChem CID: 162579895
• Molecular Formula: C30H31F2N5O3S
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide
• SMILES: C=CC(F)(F)Sc1ccc(N2C(=O)N(Cc3ccnc(NC(=O)CN(C)Cc4ccccc4)c3)C(C)(C)C2=O)cc1
• InChI: InChI=1S/C30H31F2N5O3S/c1-5-30(31,32)41-24-13-11-23(12-14-24)37-27(39)29(2,3)36(28(37)40)19-22-15-16-33-25(17-22)34-26(38)20-35(4)18-21-9-7-6-8-10-21/h5-17H,1,18-20H2,2-4H3,(H,33,34,38)
• InChIKey: AVWZPMDFWUHYSG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?

The IUPAC name of 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide (CID 162579895) is 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?

The canonical SMILES for 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide is C=CC(F)(F)Sc1ccc(N2C(=O)N(Cc3ccnc(NC(=O)CN(C)Cc4ccccc4)c3)C(C)(C)C2=O)cc1.

What is the InChIKey of 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?

The InChIKey is AVWZPMDFWUHYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3S/c1-5-30(31,32)41-24-13-11-23(12-14-24)37-27(39)29(2,3)36(28(37)40)19-22-15-16-33-25(17-22)34-26(38)20-35(4)18-21-9-7-6-8-10-21/h5-17H,1,18-20H2,2-4H3,(H,33,34,38).

What are the key properties of 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide?

2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide has a molecular weight of 579.67 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-N-[4-[[3-[4-(1,1-difluoroprop-2-enylsulfanyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162579895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).