N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide

C₃₈H₄₂ClF₆N₉O₅S — CID 162510435

About N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide (PubChem CID 162510435) has the molecular formula C₃₈H₄₂ClF₆N₉O₅S and a molecular weight of 886.32 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide
• PubChem CID: 162510435
• Molecular Formula: C₃₈H₄₂ClF₆N₉O₅S
• Molecular Weight: 886.32 g/mol
• Exact Mass: 885.26
• IUPAC Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide
• SMILES: CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCN2CCN(CC(=O)Nc3cc(Cl)cc(NC4CCC(=O)NC4=O)c3)[C@@H](C(F)(F)F)C2)CC1
• InChI: InChI=1S/C38H42ClF6N9O5S/c1-36(2)34(58)53(25-16-27(37(40,41)42)29(17-46)47-18-25)35(60)54(36)24-3-5-26(6-4-24)59-12-11-51-9-10-52(30(19-51)38(43,44)45)20-32(56)49-23-14-21(39)13-22(15-23)48-28-7-8-31(55)50-33(28)57/h13-16,18,24,26,28,30,48H,3-12,19-20H2,1-2H3,(H,49,56)(H,50,55,57)/t24?,26?,28?,30-/m1/s1
• InChIKey: BABDRANXSQIERW-GFHBLFCDSA-N
• XLogP: 5.07
• TPSA: 163.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.32
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide (CID 162510435) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide is CC1(C)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCN2CCN(CC(=O)Nc3cc(Cl)cc(NC4CCC(=O)NC4=O)c3)[C@@H](C(F)(F)F)C2)CC1.

What is the InChIKey of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

The InChIKey is BABDRANXSQIERW-GFHBLFCDSA-N. The full InChI is InChI=1S/C38H42ClF6N9O5S/c1-36(2)34(58)53(25-16-27(37(40,41)42)29(17-46)47-18-25)35(60)54(36)24-3-5-26(6-4-24)59-12-11-51-9-10-52(30(19-51)38(43,44)45)20-32(56)49-23-14-21(39)13-22(15-23)48-28-7-8-31(55)50-33(28)57/h13-16,18,24,26,28,30,48H,3-12,19-20H2,1-2H3,(H,49,56)(H,50,55,57)/t24?,26?,28?,30-/m1/s1.

What are the key properties of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide?

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide has a molecular weight of 886.32 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2-(trifluoromethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 162510435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162510435 — identifiers, structure, computed properties (public domain)

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