3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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

C81H85ClF10N10O8 — CID 164981901

About 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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

3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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 164981901) has the molecular formula C81H85ClF10N10O8 and a molecular weight of 1552.07 g/mol. Its IUPAC name is 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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: 164981901
• Molecular Formula: C81H85ClF10N10O8
• Molecular Weight: 1552.07 g/mol
• Exact Mass: 1550.61
• IUPAC Name: 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.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.C40H42ClF4N5O4/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;1-48-21-31(30-19-25(42)3-5-29(30)39(48)53)24-17-34(41)32(36(18-24)54-2)22-49-13-11-27(12-14-49)50-15-9-23(10-16-50)28-6-4-26(20-33(28)40(43,44)45)46-35-7-8-37(51)47-38(35)52/h3-8,19-21,23,25,29,35,48H,9-18,22H2,1-2H3,(H,49,53,54);3-6,17-21,23,27,35,46H,7-16,22H2,1-2H3,(H,47,51,52)
• InChIKey: FPQGJAMEVPZNPM-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 191.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.07
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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?

The IUPAC name of 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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 (CID 164981901) is 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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.

What is the SMILES notation for 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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?

The canonical SMILES for 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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 is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.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-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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?

The InChIKey is FPQGJAMEVPZNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F6N5O4.C40H42ClF4N5O4/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;1-48-21-31(30-19-25(42)3-5-29(30)39(48)53)24-17-34(41)32(36(18-24)54-2)22-49-13-11-27(12-14-49)50-15-9-23(10-16-50)28-6-4-26(20-33(28)40(43,44)45)46-35-7-8-37(51)47-38(35)52/h3-8,19-21,23,25,29,35,48H,9-18,22H2,1-2H3,(H,49,53,54);3-6,17-21,23,27,35,46H,7-16,22H2,1-2H3,(H,47,51,52).

What are the key properties of 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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?

3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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 1552.07 g/mol, XLogP of 14.58, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]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 is sourced from PubChem (CID 164981901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).