3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C31H30F3N3O4 — CID 177017730

About 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 177017730) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 177017730
• Molecular Formula: C31H30F3N3O4
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.22
• IUPAC Name: 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1ccc2c3c(cccc13)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C31H30F3N3O4/c1-29(2)17-36(16-18-6-8-19(9-7-18)31(32,33)34)15-14-30(29,41)22-11-10-21-26-20(22)4-3-5-23(26)37(28(21)40)24-12-13-25(38)35-27(24)39/h3-11,24,41H,12-17H2,1-2H3,(H,35,38,39)
• InChIKey: XAGOQVMHQUKUKV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 177017730) is 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1ccc2c3c(cccc13)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is XAGOQVMHQUKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-29(2)17-36(16-18-6-8-19(9-7-18)31(32,33)34)15-14-30(29,41)22-11-10-21-26-20(22)4-3-5-23(26)37(28(21)40)24-12-13-25(38)35-27(24)39/h3-11,24,41H,12-17H2,1-2H3,(H,35,38,39).

What are the key properties of 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 565.59 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).