4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C61H64F3N5O10S — CID 123469746

About 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 123469746) has the molecular formula C61H64F3N5O10S and a molecular weight of 1116.27 g/mol. Its IUPAC name is 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 123469746
• Molecular Formula: C61H64F3N5O10S
• Molecular Weight: 1116.27 g/mol
• Exact Mass: 1115.43
• IUPAC Name: 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: Cc1ccc(C2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)CC4=O)C5=O)cc3)CC2)cc1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C34H36N2O4.C27H28F3N3O6S/c1-23-5-11-26(12-6-23)27-15-17-35(18-16-27)20-24-7-9-25(10-8-24)22-40-33-4-2-3-29-30(33)21-36(34(29)39)31-14-13-28(37)19-32(31)38;28-27(29,30)40(37,38)32-12-10-31(11-13-32)15-18-4-6-19(7-5-18)17-39-25-3-1-2-21-22(25)16-33(26(21)36)23-9-8-20(34)14-24(23)35/h2-12,27,31H,13-22H2,1H3;1-7,23H,8-17H2/t;23-/m.0/s1
• InChIKey: ONQASKDXASBEEX-JKMJLQEGSA-N
• XLogP: 8.48
• TPSA: 171.22 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.27
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 123469746) is 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is Cc1ccc(C2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)CC4=O)C5=O)cc3)CC2)cc1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is ONQASKDXASBEEX-JKMJLQEGSA-N. The full InChI is InChI=1S/C34H36N2O4.C27H28F3N3O6S/c1-23-5-11-26(12-6-23)27-15-17-35(18-16-27)20-24-7-9-25(10-8-24)22-40-33-4-2-3-29-30(33)21-36(34(29)39)31-14-13-28(37)19-32(31)38;28-27(29,30)40(37,38)32-12-10-31(11-13-32)15-18-4-6-19(7-5-18)17-39-25-3-1-2-21-22(25)16-33(26(21)36)23-9-8-20(34)14-24(23)35/h2-12,27,31H,13-22H2,1H3;1-7,23H,8-17H2/t;23-/m.0/s1.

What are the key properties of 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1116.27 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 123469746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).