3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione

C41H49F3N8O4S — CID 171565408

IUPAC3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
SMILESCn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C41H49F3N8O4S/c1-49-26-36(35-7-8-38(53)48-39(35)54)34-6-5-29(21-37(34)49)28-11-15-50(16-12-28)25-27-9-17-51(18-10-27)32-3-2-4-33(22-32)57(55,56)52-19-13-31(14-20-52)47-40-45-23-30(24-46-40)41(42,43)44/h2-6,21-24,26-28,31,35H,7-20,25H2,1H3,(H,45,46,47)(H,48,53,54)
InChIKeyRBNJCBPUOVCMIY-UHFFFAOYSA-N
MW806.96 g/mol
LogP5.87
Rot. Bonds9

About 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione

3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione (PubChem CID 171565408) has the molecular formula C41H49F3N8O4S and a molecular weight of 806.96 g/mol. Its IUPAC name is 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
PubChem CID171565408
Molecular FormulaC41H49F3N8O4S
Molecular Weight806.96 g/mol
Exact Mass806.35
IUPAC Name3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
SMILESCn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C41H49F3N8O4S/c1-49-26-36(35-7-8-38(53)48-39(35)54)34-6-5-29(21-37(34)49)28-11-15-50(16-12-28)25-27-9-17-51(18-10-27)32-3-2-4-33(22-32)57(55,56)52-19-13-31(14-20-52)47-40-45-23-30(24-46-40)41(42,43)44/h2-6,21-24,26-28,31,35H,7-20,25H2,1H3,(H,45,46,47)(H,48,53,54)
InChIKeyRBNJCBPUOVCMIY-UHFFFAOYSA-N
XLogP5.87
TPSA132.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione (CID 171565408) is 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione is Cn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21.
What is the InChIKey of 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?
The InChIKey is RBNJCBPUOVCMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N8O4S/c1-49-26-36(35-7-8-38(53)48-39(35)54)34-6-5-29(21-37(34)49)28-11-15-50(16-12-28)25-27-9-17-51(18-10-27)32-3-2-4-33(22-32)57(55,56)52-19-13-31(14-20-52)47-40-45-23-30(24-46-40)41(42,43)44/h2-6,21-24,26-28,31,35H,7-20,25H2,1H3,(H,45,46,47)(H,48,53,54).
What are the key properties of 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?
3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione has a molecular weight of 806.96 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171565408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).