5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C27H27F2N3O5 — CID 174262156

About 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 174262156) has the molecular formula C27H27F2N3O5 and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 174262156
• Molecular Formula: C27H27F2N3O5
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(C4(O)CCN(Cc5ccc(OC(F)F)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27F2N3O5/c1-16-2-9-22(23(33)30-16)32-24(34)20-8-5-18(14-21(20)25(32)35)27(36)10-12-31(13-11-27)15-17-3-6-19(7-4-17)37-26(28)29/h3-8,14,22,26,36H,1-2,9-13,15H2,(H,30,33)
• InChIKey: YAWWOZSPGNNJHL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 174262156) is 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(C4(O)CCN(Cc5ccc(OC(F)F)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is YAWWOZSPGNNJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O5/c1-16-2-9-22(23(33)30-16)32-24(34)20-8-5-18(14-21(20)25(32)35)27(36)10-12-31(13-11-27)15-17-3-6-19(7-4-17)37-26(28)29/h3-8,14,22,26,36H,1-2,9-13,15H2,(H,30,33).

What are the key properties of 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 511.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 174262156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).