3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H43F5N4O6 — CID 155172549

About 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155172549) has the molecular formula C44H43F5N4O6 and a molecular weight of 818.84 g/mol. Its IUPAC name is 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155172549
• Molecular Formula: C44H43F5N4O6
• Molecular Weight: 818.84 g/mol
• Exact Mass: 818.31
• IUPAC Name: 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc(C6c7ccc(O)cc7OCC6c6ccc(F)c(C(F)(F)F)c6)cc5F)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H43F5N4O6/c45-35-10-4-26(21-34(35)44(47,48)49)33-25-59-39-23-30(54)7-9-32(39)41(33)27-5-12-38(36(46)22-27)58-19-3-1-2-14-51-15-17-52(18-16-51)29-6-8-31-28(20-29)24-53(43(31)57)37-11-13-40(55)50-42(37)56/h4-10,12,20-23,33,37,41,54H,1-3,11,13-19,24-25H2,(H,50,55,56)
• InChIKey: RGNNZVBDUPZNFB-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.84
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155172549) is 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc(C6c7ccc(O)cc7OCC6c6ccc(F)c(C(F)(F)F)c6)cc5F)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RGNNZVBDUPZNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F5N4O6/c45-35-10-4-26(21-34(35)44(47,48)49)33-25-59-39-23-30(54)7-9-32(39)41(33)27-5-12-38(36(46)22-27)58-19-3-1-2-14-51-15-17-52(18-16-51)29-6-8-31-28(20-29)24-53(43(31)57)37-11-13-40(55)50-42(37)56/h4-10,12,20-23,33,37,41,54H,1-3,11,13-19,24-25H2,(H,50,55,56).

What are the key properties of 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 818.84 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-[2-fluoro-4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155172549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).