N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide

C42H49ClF3N9O5S — CID 176903179

About N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide (PubChem CID 176903179) has the molecular formula C42H49ClF3N9O5S and a molecular weight of 884.43 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide
• PubChem CID: 176903179
• Molecular Formula: C42H49ClF3N9O5S
• Molecular Weight: 884.43 g/mol
• Exact Mass: 883.32
• IUPAC Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide
• SMILES: CC(C)c1cc(N2[C@@H](S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cnc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(Cl)cc(NC3CCC(=O)NC3=O)c2)C[C@H]1C
• InChI: InChI=1S/C42H49ClF3N9O5S/c1-23(2)32-16-31(55-40(61)54(39(59)41(55,5)6)30-8-7-26(18-47)33(17-30)42(44,45)46)19-48-38(32)60-12-11-52-20-25(4)53(21-24(52)3)22-36(57)50-29-14-27(43)13-28(15-29)49-34-9-10-35(56)51-37(34)58/h7-8,13-17,19,23-25,34,40,49,61H,9-12,20-22H2,1-6H3,(H,50,57)(H,51,56,58)/t24-,25-,34?,40+/m1/s1
• InChIKey: CYAANKJIVQEOSJ-CJKSNDFYSA-N
• XLogP: 6.22
• TPSA: 163.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.43
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide (CID 176903179) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide?

The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide is CC(C)c1cc(N2[C@@H](S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cnc1OCCN1C[C@@H](C)N(CC(=O)Nc2cc(Cl)cc(NC3CCC(=O)NC3=O)c2)C[C@H]1C.

What is the InChIKey of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide?

The InChIKey is CYAANKJIVQEOSJ-CJKSNDFYSA-N. The full InChI is InChI=1S/C42H49ClF3N9O5S/c1-23(2)32-16-31(55-40(61)54(39(59)41(55,5)6)30-8-7-26(18-47)33(17-30)42(44,45)46)19-48-38(32)60-12-11-52-20-25(4)53(21-24(52)3)22-36(57)50-29-14-27(43)13-28(15-29)49-34-9-10-35(56)51-37(34)58/h7-8,13-17,19,23-25,34,40,49,61H,9-12,20-22H2,1-6H3,(H,50,57)(H,51,56,58)/t24-,25-,34?,40+/m1/s1.

What are the key properties of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide?

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[(2R,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide has a molecular weight of 884.43 g/mol, XLogP of 6.22, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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,5R)-4-[2-[[5-[(2R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-3-propan-2-yl-2-pyridinyl]oxy]ethyl]-2,5-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 176903179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).