3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C29H29F4N3O3 — CID 177016897

About 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016897) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177016897
• Molecular Formula: C29H29F4N3O3
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.21
• IUPAC Name: 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1cc(F)c2ncc(C3CCC(=O)NC3=O)cc2c1
• InChI: InChI=1S/C29H29F4N3O3/c1-27(2)16-36(15-17-3-5-20(6-4-17)29(31,32)33)10-9-28(27,39)21-12-18-11-19(14-34-25(18)23(30)13-21)22-7-8-24(37)35-26(22)38/h3-6,11-14,22,39H,7-10,15-16H2,1-2H3,(H,35,37,38)
• InChIKey: JUAHNTALMDDKAU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	5.03
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-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177016897) is 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1cc(F)c2ncc(C3CCC(=O)NC3=O)cc2c1.

What is the InChIKey of 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The InChIKey is JUAHNTALMDDKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-27(2)16-36(15-17-3-5-20(6-4-17)29(31,32)33)10-9-28(27,39)21-12-18-11-19(14-34-25(18)23(30)13-21)22-7-8-24(37)35-26(22)38/h3-6,11-14,22,39H,7-10,15-16H2,1-2H3,(H,35,37,38).

What are the key properties of 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 543.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).