5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C39H37F3N8O6S — CID 176655153

About 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 176655153) has the molecular formula C39H37F3N8O6S and a molecular weight of 802.84 g/mol. Its IUPAC name is 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 176655153
• Molecular Formula: C39H37F3N8O6S
• Molecular Weight: 802.84 g/mol
• Exact Mass: 802.25
• IUPAC Name: 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc2c(c1)CCC(CN1CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)O2
• InChI: InChI=1S/C39H37F3N8O6S/c1-38(2)36(55)48(24-17-28(39(40,41)42)29(18-43)44-19-24)37(57)50(38)23-5-9-31-21(15-23)3-6-25(56-31)20-46-11-13-47(14-12-46)22-4-7-26-27(16-22)35(54)49(34(26)53)30-8-10-32(51)45-33(30)52/h4-5,7,9,15-17,19,25,30,37,57H,3,6,8,10-14,20H2,1-2H3,(H,45,51,52)
• InChIKey: DHNDJTLCTBSTMB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 159.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.84
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 176655153) is 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc2c(c1)CCC(CN1CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)O2.

What is the InChIKey of 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is DHNDJTLCTBSTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N8O6S/c1-38(2)36(55)48(24-17-28(39(40,41)42)29(18-43)44-19-24)37(57)50(38)23-5-9-31-21(15-23)3-6-25(56-31)20-46-11-13-47(14-12-46)22-4-7-26-27(16-22)35(54)49(34(26)53)30-8-10-32(51)45-33(30)52/h4-5,7,9,15-17,19,25,30,37,57H,3,6,8,10-14,20H2,1-2H3,(H,45,51,52).

What are the key properties of 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 802.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]-3,4-dihydro-2H-chromen-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 176655153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).