N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide

C25H24F6N4O2S2 — CID 54567959

About N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 54567959) has the molecular formula C25H24F6N4O2S2 and a molecular weight of 590.62 g/mol. Its IUPAC name is N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 54567959
• Molecular Formula: C25H24F6N4O2S2
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.12
• IUPAC Name: N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: CN(C(=O)C(F)(F)F)c1ccccc1CSC1=NC(C)(C)C(SCc2ccccc2N(C)C(=O)C(F)(F)F)=N1
• InChI: InChI=1S/C25H24F6N4O2S2/c1-23(2)19(38-13-15-9-5-7-11-17(15)34(3)20(36)24(26,27)28)32-22(33-23)39-14-16-10-6-8-12-18(16)35(4)21(37)25(29,30)31/h5-12H,13-14H2,1-4H3
• InChIKey: ZVECZDAZVXZZSK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 65.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 54567959) is N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1ccccc1CSC1=NC(C)(C)C(SCc2ccccc2N(C)C(=O)C(F)(F)F)=N1.

What is the InChIKey of N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is ZVECZDAZVXZZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O2S2/c1-23(2)19(38-13-15-9-5-7-11-17(15)34(3)20(36)24(26,27)28)32-22(33-23)39-14-16-10-6-8-12-18(16)35(4)21(37)25(29,30)31/h5-12H,13-14H2,1-4H3.

What are the key properties of N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 590.62 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5,5-dimethyl-2-[[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfanyl]imidazol-4-yl]sulfanylmethyl]phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 54567959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).