3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide

C27H26F3N5O3S — CID 24740031

About 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide

3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide (PubChem CID 24740031) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide
• PubChem CID: 24740031
• Molecular Formula: C27H26F3N5O3S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.17
• IUPAC Name: 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2cc(CN3C(=O)N(c4ccc(SC(F)(F)F)cc4)C(=O)C3(C)C)ccn2)c1
• InChI: InChI=1S/C27H26F3N5O3S/c1-26(2)24(37)35(20-8-10-21(11-9-20)39-27(28,29)30)25(38)34(26)16-17-12-13-31-22(14-17)32-19-7-5-6-18(15-19)23(36)33(3)4/h5-15H,16H2,1-4H3,(H,31,32)
• InChIKey: VTJZPTXTUSRJTL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide (CID 24740031) is 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2cc(CN3C(=O)N(c4ccc(SC(F)(F)F)cc4)C(=O)C3(C)C)ccn2)c1.

What is the InChIKey of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide?

The InChIKey is VTJZPTXTUSRJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-26(2)24(37)35(20-8-10-21(11-9-20)39-27(28,29)30)25(38)34(26)16-17-12-13-31-22(14-17)32-19-7-5-6-18(15-19)23(36)33(3)4/h5-15H,16H2,1-4H3,(H,31,32).

What are the key properties of 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide?

3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide has a molecular weight of 557.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 24740031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).