4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C43H44ClF5N6O5S — CID 162018026

About 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162018026) has the molecular formula C43H44ClF5N6O5S and a molecular weight of 887.37 g/mol. Its IUPAC name is 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 162018026
• Molecular Formula: C43H44ClF5N6O5S
• Molecular Weight: 887.37 g/mol
• Exact Mass: 886.27
• IUPAC Name: 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@@H]1CN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2C(C)(F)F)CCN1CC(=O)Cc1cc(Cl)cc(CC2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C43H44ClF5N6O5S/c1-25-23-52(11-12-53(25)24-33(56)19-27-15-26(17-30(44)18-27)16-28-6-10-37(57)51-38(28)58)13-14-60-36-9-8-32(21-35(36)42(4,45)46)55-40(61)54(39(59)41(55,2)3)31-7-5-29(22-50)34(20-31)43(47,48)49/h5,7-9,15,17-18,20-21,25,28H,6,10-14,16,19,23-24H2,1-4H3,(H,51,57,58)/t25-,28?/m1/s1
• InChIKey: YUJJWHJQTKQXLI-RXVAYIKUSA-N
• XLogP: 7.05
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.37
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 162018026) is 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@@H]1CN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2C(C)(F)F)CCN1CC(=O)Cc1cc(Cl)cc(CC2CCC(=O)NC2=O)c1.

What is the InChIKey of 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is YUJJWHJQTKQXLI-RXVAYIKUSA-N. The full InChI is InChI=1S/C43H44ClF5N6O5S/c1-25-23-52(11-12-53(25)24-33(56)19-27-15-26(17-30(44)18-27)16-28-6-10-37(57)51-38(28)58)13-14-60-36-9-8-32(21-35(36)42(4,45)46)55-40(61)54(39(59)41(55,2)3)31-7-5-29(22-50)34(20-31)43(47,48)49/h5,7-9,15,17-18,20-21,25,28H,6,10-14,16,19,23-24H2,1-4H3,(H,51,57,58)/t25-,28?/m1/s1.

What are the key properties of 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 887.37 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[(3R)-4-[3-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162018026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).