2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide

C42H44ClF3N8O5S — CID 154941295

About 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide

2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide (PubChem CID 154941295) has the molecular formula C42H44ClF3N8O5S and a molecular weight of 865.38 g/mol. Its IUPAC name is 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide
• PubChem CID: 154941295
• Molecular Formula: C42H44ClF3N8O5S
• Molecular Weight: 865.38 g/mol
• Exact Mass: 864.28
• IUPAC Name: 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide
• SMILES: CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(C2(C(N)=O)CC2c2cc(Cl)cc(NC3CCC(=O)NC3=O)c2)CC1
• InChI: InChI=1S/C42H44ClF3N8O5S/c1-4-24-17-28(54-39(60)53(38(58)40(54,2)3)29-19-30(42(44,45)46)33(21-47)49-22-29)5-7-34(24)59-14-11-23-9-12-52(13-10-23)41(37(48)57)20-31(41)25-15-26(43)18-27(16-25)50-32-6-8-35(55)51-36(32)56/h5,7,15-19,22-23,31-32,50H,4,6,8-14,20H2,1-3H3,(H2,48,57)(H,51,55,56)
• InChIKey: CJHMKIANWQPMPU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 173.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.38
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
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 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide (CID 154941295) is 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide is CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(C2(C(N)=O)CC2c2cc(Cl)cc(NC3CCC(=O)NC3=O)c2)CC1.

What is the InChIKey of 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide?

The InChIKey is CJHMKIANWQPMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClF3N8O5S/c1-4-24-17-28(54-39(60)53(38(58)40(54,2)3)29-19-30(42(44,45)46)33(21-47)49-22-29)5-7-34(24)59-14-11-23-9-12-52(13-10-23)41(37(48)57)20-31(41)25-15-26(43)18-27(16-25)50-32-6-8-35(55)51-36(32)56/h5,7,15-19,22-23,31-32,50H,4,6,8-14,20H2,1-3H3,(H2,48,57)(H,51,55,56).

What are the key properties of 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide?

2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide has a molecular weight of 865.38 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-1-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154941295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).