3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C41H43F6N5O4 — CID 164981902

About 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164981902) has the molecular formula C41H43F6N5O4 and a molecular weight of 783.81 g/mol. Its IUPAC name is 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 164981902
• Molecular Formula: C41H43F6N5O4
• Molecular Weight: 783.81 g/mol
• Exact Mass: 783.32
• IUPAC Name: 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: Cc1ccc2c(=O)n(C)cc(-c3ccc(CN4CCC(N5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6C(F)(F)F)CC5)CC4)c(OC(F)(F)F)c3)c2c1
• InChI: InChI=1S/C41H43F6N5O4/c1-24-3-7-31-32(19-24)33(23-50(2)39(31)55)26-4-5-27(36(20-26)56-41(45,46)47)22-51-15-13-29(14-16-51)52-17-11-25(12-18-52)30-8-6-28(21-34(30)40(42,43)44)48-35-9-10-37(53)49-38(35)54/h3-8,19-21,23,25,29,35,48H,9-18,22H2,1-2H3,(H,49,53,54)
• InChIKey: UJKDYJJWMGOUMF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.81
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164981902) is 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cc1ccc2c(=O)n(C)cc(-c3ccc(CN4CCC(N5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6C(F)(F)F)CC5)CC4)c(OC(F)(F)F)c3)c2c1.

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

The InChIKey is UJKDYJJWMGOUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F6N5O4/c1-24-3-7-31-32(19-24)33(23-50(2)39(31)55)26-4-5-27(36(20-26)56-41(45,46)47)22-51-15-13-29(14-16-51)52-17-11-25(12-18-52)30-8-6-28(21-34(30)40(42,43)44)48-35-9-10-37(53)49-38(35)54/h3-8,19-21,23,25,29,35,48H,9-18,22H2,1-2H3,(H,49,53,54).

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

3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 783.81 g/mol, XLogP of 7.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164981902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).