N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide

C41H42F4N8O6S — CID 167238038

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide (PubChem CID 167238038) has the molecular formula C41H42F4N8O6S and a molecular weight of 850.90 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide
• PubChem CID: 167238038
• Molecular Formula: C41H42F4N8O6S
• Molecular Weight: 850.90 g/mol
• Exact Mass: 850.29
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)N(C=S)c1ccc(OCCN2CCN(CCC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)noc4c3)CC2)c(F)c1)c1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C41H42F4N8O6S/c1-40(2,39(57)50(3)27-6-4-25(23-46)31(21-27)41(43,44)45)53(24-60)28-7-10-33(32(42)22-28)58-19-18-52-16-14-51(15-17-52)13-12-36(55)47-26-5-8-29-34(20-26)59-49-37(29)30-9-11-35(54)48-38(30)56/h4-8,10,20-22,24,30H,9,11-19H2,1-3H3,(H,47,55)(H,48,54,56)
• InChIKey: UELAKOBJZLROQT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 164.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
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-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide (CID 167238038) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)N(C=S)c1ccc(OCCN2CCN(CCC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)noc4c3)CC2)c(F)c1)c1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide?

The InChIKey is UELAKOBJZLROQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F4N8O6S/c1-40(2,39(57)50(3)27-6-4-25(23-46)31(21-27)41(43,44)45)53(24-60)28-7-10-33(32(42)22-28)58-19-18-52-16-14-51(15-17-52)13-12-36(55)47-26-5-8-29-34(20-26)59-49-37(29)30-9-11-35(54)48-38(30)56/h4-8,10,20-22,24,30H,9,11-19H2,1-3H3,(H,47,55)(H,48,54,56).

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide has a molecular weight of 850.90 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-[4-[3-[[3-(2,6-dioxopiperidin-3-yl)-1,2-benzoxazol-6-yl]amino]-3-oxopropyl]piperazin-1-yl]ethoxy]-3-fluoro-N-methanethioylanilino]-N,2-dimethylpropanamide is sourced from PubChem (CID 167238038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).