4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C59H55F4N5O8 — CID 158051279

About 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158051279) has the molecular formula C59H55F4N5O8 and a molecular weight of 1038.11 g/mol. Its IUPAC name is 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 158051279
• Molecular Formula: C59H55F4N5O8
• Molecular Weight: 1038.11 g/mol
• Exact Mass: 1037.40
• IUPAC Name: 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cccc(CN5CCC(c6ccc(F)cc6)CC5)c4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C33H33FN2O4.C26H22F3N3O4/c34-26-9-7-24(8-10-26)25-13-15-35(16-14-25)19-22-3-1-4-23(17-22)21-40-32-6-2-5-28-29(32)20-36(33(28)39)30-12-11-27(37)18-31(30)38;27-26(28,29)24-13-31(15-30-24)11-16-4-6-17(7-5-16)14-36-23-3-1-2-19-20(23)12-32(25(19)35)21-9-8-18(33)10-22(21)34/h1-10,17,25,30H,11-16,18-21H2;1-7,13,15,21H,8-12,14H2
• InChIKey: FJMZSTORPYRPQA-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 148.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.11
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158051279) is 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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

The canonical SMILES for 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(Cn5cnc(C(F)(F)F)c5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cccc(CN5CCC(c6ccc(F)cc6)CC5)c4)cccc3C2=O)C(=O)C1.

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

The InChIKey is FJMZSTORPYRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O4.C26H22F3N3O4/c34-26-9-7-24(8-10-26)25-13-15-35(16-14-25)19-22-3-1-4-23(17-22)21-40-32-6-2-5-28-29(32)20-36(33(28)39)30-12-11-27(37)18-31(30)38;27-26(28,29)24-13-31(15-30-24)11-16-4-6-17(7-5-16)14-36-23-3-1-2-19-20(23)12-32(25(19)35)21-9-8-18(33)10-22(21)34/h1-10,17,25,30H,11-16,18-21H2;1-7,13,15,21H,8-12,14H2.

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

4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1038.11 g/mol, XLogP of 9.61, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158051279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).