4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H38ClF6N5O8 — CID 170759618

About 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170759618) has the molecular formula C44H38ClF6N5O8 and a molecular weight of 914.26 g/mol. Its IUPAC name is 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170759618
• Molecular Formula: C44H38ClF6N5O8
• Molecular Weight: 914.26 g/mol
• Exact Mass: 913.23
• IUPAC Name: 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOC4=CCC=C(COc5ccc(-c6cc(C(F)(F)F)nn6C)c(O)c5-c5ccc(Cl)c(C(F)(F)F)c5)C=C4)c3C2=O)C1=O
• InChI: InChI=1S/C44H38ClF6N5O8/c1-54-36(57)16-14-32(41(54)60)56-40(59)28-7-4-8-31(38(28)42(56)61)52-17-18-62-19-20-63-26-6-3-5-24(9-11-26)23-64-34-15-12-27(33-22-35(44(49,50)51)53-55(33)2)39(58)37(34)25-10-13-30(45)29(21-25)43(46,47)48/h4-13,15,21-22,32,52,58H,3,14,16-20,23H2,1-2H3
• InChIKey: LSRSZSBITJGEQF-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 152.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.26
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170759618) is 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOC4=CCC=C(COc5ccc(-c6cc(C(F)(F)F)nn6C)c(O)c5-c5ccc(Cl)c(C(F)(F)F)c5)C=C4)c3C2=O)C1=O.

What is the InChIKey of 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is LSRSZSBITJGEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38ClF6N5O8/c1-54-36(57)16-14-32(41(54)60)56-40(59)28-7-4-8-31(38(28)42(56)61)52-17-18-62-19-20-63-26-6-3-5-24(9-11-26)23-64-34-15-12-27(33-22-35(44(49,50)51)53-55(33)2)39(58)37(34)25-10-13-30(45)29(21-25)43(46,47)48/h4-13,15,21-22,32,52,58H,3,14,16-20,23H2,1-2H3.

What are the key properties of 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 914.26 g/mol, XLogP of 8.19, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]methyl]cyclohepta-1,4,6-trien-1-yl]oxyethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170759618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).