N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide

C45H49F3N6O7 — CID 140860624

About N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide

N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide (PubChem CID 140860624) has the molecular formula C45H49F3N6O7 and a molecular weight of 842.92 g/mol. Its IUPAC name is N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide
• PubChem CID: 140860624
• Molecular Formula: C45H49F3N6O7
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.36
• IUPAC Name: N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C45H49F3N6O7/c1-43(2)41(44(3,4)42(43)61-31-13-10-28(26-49)34(25-31)45(46,47)48)51-37(56)27-8-11-29(12-9-27)53-21-19-52(20-22-53)18-6-5-7-23-60-30-14-15-32-33(24-30)40(59)54(39(32)58)35-16-17-36(55)50-38(35)57/h8-15,24-25,35,41-42H,5-7,16-23H2,1-4H3,(H,51,56)(H,50,55,57)
• InChIKey: KZJVWXPHVJJFKM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 161.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide (CID 140860624) is N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide?

The InChIKey is KZJVWXPHVJJFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N6O7/c1-43(2)41(44(3,4)42(43)61-31-13-10-28(26-49)34(25-31)45(46,47)48)51-37(56)27-8-11-29(12-9-27)53-21-19-52(20-22-53)18-6-5-7-23-60-30-14-15-32-33(24-30)40(59)54(39(32)58)35-16-17-36(55)50-38(35)57/h8-15,24-25,35,41-42H,5-7,16-23H2,1-4H3,(H,51,56)(H,50,55,57).

What are the key properties of N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide?

N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide has a molecular weight of 842.92 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-cyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 140860624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).