3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C91H96F6N8O9 — CID 159062414

About 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159062414) has the molecular formula C91H96F6N8O9 and a molecular weight of 1559.80 g/mol. Its IUPAC name is 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159062414
• Molecular Formula: C91H96F6N8O9
• Molecular Weight: 1559.80 g/mol
• Exact Mass: 1558.72
• IUPAC Name: 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC(CCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C(F)(F)F)cc1.O=C1CCC(N2Cc3cc(N4CCN(CCCCC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C(F)(F)F)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H49F3N4O4.C45H47F3N4O5/c1-30-10-17-38-33(27-30)13-18-37(31-7-3-2-4-8-31)43(38)32-11-15-36(16-12-32)57-41(46(47,48)49)9-5-6-22-51-23-25-52(26-24-51)35-14-19-39-34(28-35)29-53(45(39)56)40-20-21-42(54)50-44(40)55;46-45(47,48)40(57-35-14-9-30(10-15-35)42-36(29-6-2-1-3-7-29)16-11-31-27-34(53)13-18-37(31)42)8-4-5-21-50-22-24-51(25-23-50)33-12-17-38-32(26-33)28-52(44(38)56)39-19-20-41(54)49-43(39)55/h2-4,7-8,10-12,14-17,19,27-28,37,40-41,43H,5-6,9,13,18,20-26,29H2,1H3,(H,50,54,55);1-3,6-7,9-10,12-15,17-18,26-27,36,39-40,42,53H,4-5,8,11,16,19-25,28H2,(H,49,54,55)/t37-,40?,41?,43+;36-,39?,40?,42+/m11/s1
• InChIKey: JYQCTWODKCJPBW-YVQJCXMDSA-N
• XLogP: 15.24
• TPSA: 184.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.80
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159062414) is 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OC(CCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C(F)(F)F)cc1.O=C1CCC(N2Cc3cc(N4CCN(CCCCC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C(F)(F)F)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JYQCTWODKCJPBW-YVQJCXMDSA-N. The full InChI is InChI=1S/C46H49F3N4O4.C45H47F3N4O5/c1-30-10-17-38-33(27-30)13-18-37(31-7-3-2-4-8-31)43(38)32-11-15-36(16-12-32)57-41(46(47,48)49)9-5-6-22-51-23-25-52(26-24-51)35-14-19-39-34(28-35)29-53(45(39)56)40-20-21-42(54)50-44(40)55;46-45(47,48)40(57-35-14-9-30(10-15-35)42-36(29-6-2-1-3-7-29)16-11-31-27-34(53)13-18-37(31)42)8-4-5-21-50-22-24-51(25-23-50)33-12-17-38-32(26-33)28-52(44(38)56)39-19-20-41(54)49-43(39)55/h2-4,7-8,10-12,14-17,19,27-28,37,40-41,43H,5-6,9,13,18,20-26,29H2,1H3,(H,50,54,55);1-3,6-7,9-10,12-15,17-18,26-27,36,39-40,42,53H,4-5,8,11,16,19-25,28H2,(H,49,54,55)/t37-,40?,41?,43+;36-,39?,40?,42+/m11/s1.

What are the key properties of 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1559.80 g/mol, XLogP of 15.24, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[4-[6,6,6-trifluoro-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159062414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).