4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C43H51F3N8O5S — CID 163852677

About 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163852677) has the molecular formula C43H51F3N8O5S and a molecular weight of 848.99 g/mol. Its IUPAC name is 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 163852677
• Molecular Formula: C43H51F3N8O5S
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.37
• IUPAC Name: 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@@H]1CC(OCCC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Cc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12
• InChI: InChI=1S/C43H51F3N8O5S/c1-25-19-33(20-26(2)52(25)24-32(55)21-28-7-6-8-34-37(28)50(5)49-38(34)51-17-15-36(56)48-40(51)58)59-18-16-27-9-12-30(13-10-27)54-41(60)53(39(57)42(54,3)4)31-14-11-29(23-47)35(22-31)43(44,45)46/h6-8,11,14,22,25-27,30,33H,9-10,12-13,15-21,24H2,1-5H3,(H,48,56,58)/t25-,26+,27?,30?,33?
• InChIKey: OVRUUBKDMZGABI-LPXWYQFGSA-N
• XLogP: 6.64
• TPSA: 144.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 163852677) is 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H]1CC(OCCC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Cc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12.

What is the InChIKey of 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is OVRUUBKDMZGABI-LPXWYQFGSA-N. The full InChI is InChI=1S/C43H51F3N8O5S/c1-25-19-33(20-26(2)52(25)24-32(55)21-28-7-6-8-34-37(28)50(5)49-38(34)51-17-15-36(56)48-40(51)58)59-18-16-27-9-12-30(13-10-27)54-41(60)53(39(57)42(54,3)4)31-14-11-29(23-47)35(22-31)43(44,45)46/h6-8,11,14,22,25-27,30,33H,9-10,12-13,15-21,24H2,1-5H3,(H,48,56,58)/t25-,26+,27?,30?,33?.

What are the key properties of 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 848.99 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[(2R,6S)-1-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-2,6-dimethylpiperidin-4-yl]oxyethyl]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163852677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).