3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C44H54F3N11O5S — CID 166117903

About 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166117903) has the molecular formula C44H54F3N11O5S and a molecular weight of 906.05 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166117903
• Molecular Formula: C44H54F3N11O5S
• Molecular Weight: 906.05 g/mol
• Exact Mass: 905.40
• IUPAC Name: 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)N2CCC(CN(C)C3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc(C)n2C(C)C)n1
• InChI: InChI=1S/C44H54F3N11O5S/c1-26(2)57-28(4)48-24-37(57)39-32(44(45,46)47)23-49-42(52-39)50-33-11-10-31(22-27(33)3)64(62,63)56-20-14-29(15-21-56)25-53(5)30-16-18-55(19-17-30)34-8-7-9-35-40(34)54(6)43(61)58(35)36-12-13-38(59)51-41(36)60/h7-11,22-24,26,29-30,36H,12-21,25H2,1-6H3,(H,49,50,52)(H,51,59,60)
• InChIKey: UHAOEPUDMJRYDK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 172.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.05
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166117903) is 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)N2CCC(CN(C)C3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc(C)n2C(C)C)n1.

What is the InChIKey of 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is UHAOEPUDMJRYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F3N11O5S/c1-26(2)57-28(4)48-24-37(57)39-32(44(45,46)47)23-49-42(52-39)50-33-11-10-31(22-27(33)3)64(62,63)56-20-14-29(15-21-56)25-53(5)30-16-18-55(19-17-30)34-8-7-9-35-40(34)54(6)43(61)58(35)36-12-13-38(59)51-41(36)60/h7-11,22-24,26,29-30,36H,12-21,25H2,1-6H3,(H,49,50,52)(H,51,59,60).

What are the key properties of 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 906.05 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-[methyl-[[1-[3-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166117903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).