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

C28H29F3N4O3 — CID 177017616

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

3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione (PubChem CID 177017616) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione
• PubChem CID: 177017616
• Molecular Formula: C28H29F3N4O3
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.22
• IUPAC Name: 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2n1
• InChI: InChI=1S/C28H29F3N4O3/c1-26(2)16-35(15-17-3-5-19(6-4-17)28(29,30)31)12-11-27(26,38)23-9-8-21-22(33-23)13-18(14-32-21)20-7-10-24(36)34-25(20)37/h3-6,8-9,13-14,20,38H,7,10-12,15-16H2,1-2H3,(H,34,36,37)
• InChIKey: YMRIQBHMJRVDAY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.29
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 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione (CID 177017616) is 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc(C(F)(F)F)cc2)CCC1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2n1.

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

The InChIKey is YMRIQBHMJRVDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-26(2)16-35(15-17-3-5-19(6-4-17)28(29,30)31)12-11-27(26,38)23-9-8-21-22(33-23)13-18(14-32-21)20-7-10-24(36)34-25(20)37/h3-6,8-9,13-14,20,38H,7,10-12,15-16H2,1-2H3,(H,34,36,37).

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

3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione has a molecular weight of 526.56 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).