4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C92H93F6N9O18S3 — CID 158725540

About 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158725540) has the molecular formula C92H93F6N9O18S3 and a molecular weight of 1822.99 g/mol. Its IUPAC name is 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158725540
• Molecular Formula: C92H93F6N9O18S3
• Molecular Weight: 1822.99 g/mol
• Exact Mass: 1821.57
• IUPAC Name: 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C32H31F2N3O6S.C32H32FN3O6S.C28H30F3N3O6S/c33-27-10-9-24(17-28(27)34)44(41,42)36-14-12-35(13-15-36)18-21-4-6-22(7-5-21)20-43-31-3-1-2-25-26(31)19-37(32(25)40)29-11-8-23(38)16-30(29)39;33-24-8-11-26(12-9-24)43(40,41)35-16-14-34(15-17-35)19-22-4-6-23(7-5-22)21-42-31-3-1-2-27-28(31)20-36(32(27)39)29-13-10-25(37)18-30(29)38;29-28(30,31)18-41(38,39)33-12-10-32(11-13-33)15-19-4-6-20(7-5-19)17-40-26-3-1-2-22-23(26)16-34(27(22)37)24-9-8-21(35)14-25(24)36/h1-7,9-10,17,29H,8,11-16,18-20H2;1-9,11-12,29H,10,13-21H2;1-7,24H,8-18H2
• InChIKey: IKLKOANYWRQCCJ-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 312.90 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.99
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158725540) is 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is IKLKOANYWRQCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O6S.C32H32FN3O6S.C28H30F3N3O6S/c33-27-10-9-24(17-28(27)34)44(41,42)36-14-12-35(13-15-36)18-21-4-6-22(7-5-21)20-43-31-3-1-2-25-26(31)19-37(32(25)40)29-11-8-23(38)16-30(29)39;33-24-8-11-26(12-9-24)43(40,41)35-16-14-34(15-17-35)19-22-4-6-23(7-5-22)21-42-31-3-1-2-27-28(31)20-36(32(27)39)29-13-10-25(37)18-30(29)38;29-28(30,31)18-41(38,39)33-12-10-32(11-13-33)15-19-4-6-20(7-5-19)17-40-26-3-1-2-22-23(26)16-34(27(22)37)24-9-8-21(35)14-25(24)36/h1-7,9-10,17,29H,8,11-16,18-20H2;1-9,11-12,29H,10,13-21H2;1-7,24H,8-18H2.

What are the key properties of 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1822.99 g/mol, XLogP of 10.18, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158725540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).