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

C33H32F2N2O4 — CID 58389167

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

(4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58389167) has the molecular formula C33H32F2N2O4 and a molecular weight of 558.63 g/mol. Its IUPAC name is (4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: (4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58389167
• Molecular Formula: C33H32F2N2O4
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.23
• IUPAC Name: (4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C33H32F2N2O4/c34-24-8-10-26(29(35)16-24)23-12-14-36(15-13-23)18-21-4-6-22(7-5-21)20-41-32-3-1-2-27-28(32)19-37(33(27)40)30-11-9-25(38)17-31(30)39/h1-8,10,16,23,30H,9,11-15,17-20H2/t30-/m0/s1
• InChIKey: WEDHDFGPSCBWEQ-PMERELPUSA-N
• XLogP: 5.57
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58389167) is (4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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

The canonical SMILES for (4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)C1.

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

The InChIKey is WEDHDFGPSCBWEQ-PMERELPUSA-N. The full InChI is InChI=1S/C33H32F2N2O4/c34-24-8-10-26(29(35)16-24)23-12-14-36(15-13-23)18-21-4-6-22(7-5-21)20-41-32-3-1-2-27-28(32)19-37(33(27)40)30-11-9-25(38)17-31(30)39/h1-8,10,16,23,30H,9,11-15,17-20H2/t30-/m0/s1.

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

(4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 558.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58389167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).