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

C39H49ClF3N9O5S — CID 162510379

IUPAC2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride
SMILESC[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1.Cl
InChIInChI=1S/C39H48F3N9O5S.ClH/c1-23-20-48(21-24(2)49(23)22-34(53)46-26-7-5-6-25(16-26)45-31-12-13-33(52)47-35(31)54)14-15-56-29-10-8-27(9-11-29)51-37(57)50(36(55)38(51,3)4)28-17-30(39(40,41)42)32(18-43)44-19-28;/h5-7,16-17,19,23-24,27,29,31,45H,8-15,20-22H2,1-4H3,(H,46,53)(H,47,52,54);1H/t23-,24+,27?,29?,31?;
InChIKeySBQUZTWXRNEBKX-VUSZXUDBSA-N
MW848.39 g/mol
LogP4.68
Rot. Bonds11

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

2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride (PubChem CID 162510379) has the molecular formula C39H49ClF3N9O5S and a molecular weight of 848.39 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride
PubChem CID162510379
Molecular FormulaC39H49ClF3N9O5S
Molecular Weight848.39 g/mol
Exact Mass847.32
IUPAC Name2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride
SMILESC[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1.Cl
InChIInChI=1S/C39H48F3N9O5S.ClH/c1-23-20-48(21-24(2)49(23)22-34(53)46-26-7-5-6-25(16-26)45-31-12-13-33(52)47-35(31)54)14-15-56-29-10-8-27(9-11-29)51-37(57)50(36(55)38(51,3)4)28-17-30(39(40,41)42)32(18-43)44-19-28;/h5-7,16-17,19,23-24,27,29,31,45H,8-15,20-22H2,1-4H3,(H,46,53)(H,47,52,54);1H/t23-,24+,27?,29?,31?;
InChIKeySBQUZTWXRNEBKX-VUSZXUDBSA-N
XLogP4.68
TPSA163.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.39
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride?
The IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride (CID 162510379) is 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride is C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc(NC2CCC(=O)NC2=O)c1.Cl.
What is the InChIKey of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride?
The InChIKey is SBQUZTWXRNEBKX-VUSZXUDBSA-N. The full InChI is InChI=1S/C39H48F3N9O5S.ClH/c1-23-20-48(21-24(2)49(23)22-34(53)46-26-7-5-6-25(16-26)45-31-12-13-33(52)47-35(31)54)14-15-56-29-10-8-27(9-11-29)51-37(57)50(36(55)38(51,3)4)28-17-30(39(40,41)42)32(18-43)44-19-28;/h5-7,16-17,19,23-24,27,29,31,45H,8-15,20-22H2,1-4H3,(H,46,53)(H,47,52,54);1H/t23-,24+,27?,29?,31?;.
What are the key properties of 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride?
2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride has a molecular weight of 848.39 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 162510379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).