3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C31H31F4N3O3 — CID 177017501

About 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177017501) has the molecular formula C31H31F4N3O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177017501
• Molecular Formula: C31H31F4N3O3
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.23
• IUPAC Name: 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN([C@H]2CCc3cc(C(F)(F)F)ccc32)CC[C@@]1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C31H31F4N3O3/c1-29(2)16-38(25-9-3-17-13-19(31(33,34)35)4-5-20(17)25)12-11-30(29,41)23-7-8-24-22(27(23)32)14-18(15-36-24)21-6-10-26(39)37-28(21)40/h4-5,7-8,13-15,21,25,41H,3,6,9-12,16H2,1-2H3,(H,37,39,40)/t21?,25-,30+/m0/s1
• InChIKey: LXPKPZDAXZLYBQ-KGICLZFCSA-N
• XLogP: 5.52
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	5.52
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-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177017501) is 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is CC1(C)CN([C@H]2CCc3cc(C(F)(F)F)ccc32)CC[C@@]1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F.

What is the InChIKey of 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The InChIKey is LXPKPZDAXZLYBQ-KGICLZFCSA-N. The full InChI is InChI=1S/C31H31F4N3O3/c1-29(2)16-38(25-9-3-17-13-19(31(33,34)35)4-5-20(17)25)12-11-30(29,41)23-7-8-24-22(27(23)32)14-18(15-36-24)21-6-10-26(39)37-28(21)40/h4-5,7-8,13-15,21,25,41H,3,6,9-12,16H2,1-2H3,(H,37,39,40)/t21?,25-,30+/m0/s1.

What are the key properties of 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 569.60 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).