5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C41H44F3N7O5S — CID 158490860

About 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 158490860) has the molecular formula C41H44F3N7O5S and a molecular weight of 803.91 g/mol. Its IUPAC name is 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 158490860
• Molecular Formula: C41H44F3N7O5S
• Molecular Weight: 803.91 g/mol
• Exact Mass: 803.31
• IUPAC Name: 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C41H44F3N7O5S/c1-4-28-21-30(51-39(57)50(38(55)40(51,2)3)31-22-33(41(42,43)44)34(23-45)46-24-31)9-10-35(28)56-17-16-48-12-14-49(15-13-48)25-32(52)20-27-7-5-6-26(18-27)19-29-8-11-36(53)47-37(29)54/h5-7,9-10,18,21-22,24,29H,4,8,11-17,19-20,25H2,1-3H3,(H,47,53,54)
• InChIKey: HIRGPYIMMYTMLC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 139.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.91
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 158490860) is 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)CC1.

What is the InChIKey of 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is HIRGPYIMMYTMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N7O5S/c1-4-28-21-30(51-39(57)50(38(55)40(51,2)3)31-22-33(41(42,43)44)34(23-45)46-24-31)9-10-35(28)56-17-16-48-12-14-49(15-13-48)25-32(52)20-27-7-5-6-26(18-27)19-29-8-11-36(53)47-37(29)54/h5-7,9-10,18,21-22,24,29H,4,8,11-17,19-20,25H2,1-3H3,(H,47,53,54).

What are the key properties of 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 803.91 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[2-[4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]piperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 158490860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).