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

C27H27F3N4O3 — CID 177015909

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

3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177015909) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177015909
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: Nc1nc2ccc(C3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2cc1C1CCC(=O)NC1=O
• InChI: InChI=1S/C27H27F3N4O3/c28-27(29,30)18-3-1-16(2-4-18)15-34-11-9-26(37,10-12-34)19-5-7-22-17(13-19)14-21(24(31)32-22)20-6-8-23(35)33-25(20)36/h1-5,7,13-14,20,37H,6,8-12,15H2,(H2,31,32)(H,33,35,36)
• InChIKey: IJBAZYCSYCDBLD-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
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 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177015909) is 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is Nc1nc2ccc(C3(O)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2cc1C1CCC(=O)NC1=O.

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

The InChIKey is IJBAZYCSYCDBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c28-27(29,30)18-3-1-16(2-4-18)15-34-11-9-26(37,10-12-34)19-5-7-22-17(13-19)14-21(24(31)32-22)20-6-8-23(35)33-25(20)36/h1-5,7,13-14,20,37H,6,8-12,15H2,(H2,31,32)(H,33,35,36).

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

3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 512.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177015909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).