(2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide

C40H49F3N8O4S — CID 163773617

IUPAC(2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
SMILESCNc1ccc(N2CC(C)(C)N(c3ccc(OCCN4CCN([C@H](C)C(=O)Nc5cccc(NC6CCC(=O)NC6=O)c5)CC4)c(C)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C40H49F3N8O4S/c1-25-21-30(51-38(56)50(24-39(51,3)4)29-9-11-32(44-5)31(23-29)40(41,42)43)10-13-34(25)55-20-19-48-15-17-49(18-16-48)26(2)36(53)46-28-8-6-7-27(22-28)45-33-12-14-35(52)47-37(33)54/h6-11,13,21-23,26,33,44-45H,12,14-20,24H2,1-5H3,(H,46,53)(H,47,52,54)/t26-,33?/m1/s1
InChIKeyMIMYKHOIPJEWGX-UOQVMRJOSA-N
MW794.95 g/mol
LogP5.69
Rot. Bonds12

About (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide

(2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide (PubChem CID 163773617) has the molecular formula C40H49F3N8O4S and a molecular weight of 794.95 g/mol. Its IUPAC name is (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
PubChem CID163773617
Molecular FormulaC40H49F3N8O4S
Molecular Weight794.95 g/mol
Exact Mass794.35
IUPAC Name(2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide
SMILESCNc1ccc(N2CC(C)(C)N(c3ccc(OCCN4CCN([C@H](C)C(=O)Nc5cccc(NC6CCC(=O)NC6=O)c5)CC4)c(C)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C40H49F3N8O4S/c1-25-21-30(51-38(56)50(24-39(51,3)4)29-9-11-32(44-5)31(23-29)40(41,42)43)10-13-34(25)55-20-19-48-15-17-49(18-16-48)26(2)36(53)46-28-8-6-7-27(22-28)45-33-12-14-35(52)47-37(33)54/h6-11,13,21-23,26,33,44-45H,12,14-20,24H2,1-5H3,(H,46,53)(H,47,52,54)/t26-,33?/m1/s1
InChIKeyMIMYKHOIPJEWGX-UOQVMRJOSA-N
XLogP5.69
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
The IUPAC name of (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide (CID 163773617) is (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
The canonical SMILES for (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide is CNc1ccc(N2CC(C)(C)N(c3ccc(OCCN4CCN([C@H](C)C(=O)Nc5cccc(NC6CCC(=O)NC6=O)c5)CC4)c(C)c3)C2=S)cc1C(F)(F)F.
What is the InChIKey of (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
The InChIKey is MIMYKHOIPJEWGX-UOQVMRJOSA-N. The full InChI is InChI=1S/C40H49F3N8O4S/c1-25-21-30(51-38(56)50(24-39(51,3)4)29-9-11-32(44-5)31(23-29)40(41,42)43)10-13-34(25)55-20-19-48-15-17-49(18-16-48)26(2)36(53)46-28-8-6-7-27(22-28)45-33-12-14-35(52)47-37(33)54/h6-11,13,21-23,26,33,44-45H,12,14-20,24H2,1-5H3,(H,46,53)(H,47,52,54)/t26-,33?/m1/s1.
What are the key properties of (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide?
(2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide has a molecular weight of 794.95 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[4-[5,5-dimethyl-3-[4-(methylamino)-3-(trifluoromethyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-methylphenoxy]ethyl]piperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propanamide is sourced from PubChem (CID 163773617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).