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

C32H30F4N4O3 — CID 177016796

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

3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016796) has the molecular formula C32H30F4N4O3 and a molecular weight of 594.61 g/mol. Its IUPAC name is 3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177016796
• Molecular Formula: C32H30F4N4O3
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.23
• IUPAC Name: 3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
• SMILES: CC1(C)CN(Cc2ccc(-c3cc(C(F)(F)F)on3)cc2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
• InChI: InChI=1S/C32H30F4N4O3/c1-31(2)17-40(16-18-3-5-19(6-4-18)26-14-27(43-39-26)32(34,35)36)12-11-24(31)22-7-9-25-23(29(22)33)13-20(15-37-25)21-8-10-28(41)38-30(21)42/h3-7,9,13-15,21,24H,8,10-12,16-17H2,1-2H3,(H,38,41,42)
• InChIKey: LOMWMLLBJPNFEC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (CID 177016796) is 3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc(-c3cc(C(F)(F)F)on3)cc2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F.

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

The InChIKey is LOMWMLLBJPNFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N4O3/c1-31(2)17-40(16-18-3-5-19(6-4-18)26-14-27(43-39-26)32(34,35)36)12-11-24(31)22-7-9-25-23(29(22)33)13-20(15-37-25)21-8-10-28(41)38-30(21)42/h3-7,9,13-15,21,24H,8,10-12,16-17H2,1-2H3,(H,38,41,42).

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

3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione has a molecular weight of 594.61 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).