N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide

C42H43ClF4N8O5S — CID 154945097

About N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide (PubChem CID 154945097) has the molecular formula C42H43ClF4N8O5S and a molecular weight of 883.37 g/mol. Its IUPAC name is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide
• PubChem CID: 154945097
• Molecular Formula: C42H43ClF4N8O5S
• Molecular Weight: 883.37 g/mol
• Exact Mass: 882.27
• IUPAC Name: N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide
• SMILES: CC1CN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2CCF)CCN1CC(=O)Nc1cc(Cl)cc(NC2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C42H43ClF4N8O5S/c1-25-23-52(13-14-53(25)24-37(57)50-30-19-28(43)18-29(20-30)49-34-6-8-36(56)51-38(34)58)15-16-60-35-7-5-32(17-26(35)9-12-44)55-40(61)54(39(59)41(55)10-2-11-41)31-4-3-27(22-48)33(21-31)42(45,46)47/h3-5,7,17-21,25,34,49H,2,6,8-16,23-24H2,1H3,(H,50,57)(H,51,56,58)
• InChIKey: JQFBMWPDEAFSSR-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 150.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.37
LogP ≤ 5	6.04
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 N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide?

The IUPAC name of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide (CID 154945097) is N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide.

What is the SMILES notation for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide?

The canonical SMILES for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide is CC1CN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2CCF)CCN1CC(=O)Nc1cc(Cl)cc(NC2CCC(=O)NC2=O)c1.

What is the InChIKey of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide?

The InChIKey is JQFBMWPDEAFSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClF4N8O5S/c1-25-23-52(13-14-53(25)24-37(57)50-30-19-28(43)18-29(20-30)49-34-6-8-36(56)51-38(34)58)15-16-60-35-7-5-32(17-26(35)9-12-44)55-40(61)54(39(59)41(55)10-2-11-41)31-4-3-27(22-48)33(21-31)42(45,46)47/h3-5,7,17-21,25,34,49H,2,6,8-16,23-24H2,1H3,(H,50,57)(H,51,56,58).

What are the key properties of N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide?

N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide has a molecular weight of 883.37 g/mol, XLogP of 6.04, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-2-[4-[2-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-(2-fluoroethyl)phenoxy]ethyl]-2-methylpiperazin-1-yl]acetamide is sourced from PubChem (CID 154945097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).