3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C117H119F9N14O22S3 — CID 161163983

About 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 161163983) has the molecular formula C117H119F9N14O22S3 and a molecular weight of 2340.50 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 161163983
• Molecular Formula: C117H119F9N14O22S3
• Molecular Weight: 2340.50 g/mol
• Exact Mass: 2338.76
• IUPAC Name: 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-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)N1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H30F2N4O6S.C31H31FN4O6S.C28H30F3N3O6S.C27H28F3N3O4/c32-25-9-8-22(16-26(25)33)44(41,42)36-14-12-35(13-15-36)17-20-4-6-21(7-5-20)19-43-28-3-1-2-23-24(28)18-37(31(23)40)27-10-11-29(38)34-30(27)39;32-23-8-10-24(11-9-23)43(40,41)35-16-14-34(15-17-35)18-21-4-6-22(7-5-21)20-42-28-3-1-2-25-26(28)19-36(31(25)39)27-12-13-29(37)33-30(27)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;28-27(29,30)19-10-12-32(13-11-19)14-17-4-6-18(7-5-17)16-37-23-3-1-2-20-21(23)15-33(26(20)36)22-8-9-24(34)31-25(22)35/h1-9,16,27H,10-15,17-19H2,(H,34,38,39);1-11,27H,12-20H2,(H,33,37,38);1-7,24H,8-18H2;1-7,19,22H,8-16H2,(H,31,34,35)/t;;;22-/m...0/s1
• InChIKey: UQGZQDJCMIYDRP-PVGXOACXSA-N
• XLogP: 12.21
• TPSA: 415.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.50
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 161163983) is 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-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)N1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UQGZQDJCMIYDRP-PVGXOACXSA-N. The full InChI is InChI=1S/C31H30F2N4O6S.C31H31FN4O6S.C28H30F3N3O6S.C27H28F3N3O4/c32-25-9-8-22(16-26(25)33)44(41,42)36-14-12-35(13-15-36)17-20-4-6-21(7-5-20)19-43-28-3-1-2-23-24(28)18-37(31(23)40)27-10-11-29(38)34-30(27)39;32-23-8-10-24(11-9-23)43(40,41)35-16-14-34(15-17-35)18-21-4-6-22(7-5-21)20-42-28-3-1-2-25-26(28)19-36(31(25)39)27-12-13-29(37)33-30(27)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;28-27(29,30)19-10-12-32(13-11-19)14-17-4-6-18(7-5-17)16-37-23-3-1-2-20-21(23)15-33(26(20)36)22-8-9-24(34)31-25(22)35/h1-9,16,27H,10-15,17-19H2,(H,34,38,39);1-11,27H,12-20H2,(H,33,37,38);1-7,24H,8-18H2;1-7,19,22H,8-16H2,(H,31,34,35)/t;;;22-/m...0/s1.

What are the key properties of 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 2340.50 g/mol, XLogP of 12.21, 30 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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;(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 161163983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).