3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C42H46F5N5O4 — CID 164720407

About 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720407) has the molecular formula C42H46F5N5O4 and a molecular weight of 779.85 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 164720407
• Molecular Formula: C42H46F5N5O4
• Molecular Weight: 779.85 g/mol
• Exact Mass: 779.35
• IUPAC Name: 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C42H46F5N5O4/c1-50-23-33(32-21-28(43)3-5-31(32)41(50)55)27-19-36(44)34(38(20-27)56-2)24-52-15-10-25(11-16-52)9-14-51-17-12-26(13-18-51)30-6-4-29(22-35(30)42(45,46)47)48-37-7-8-39(53)49-40(37)54/h3-6,19-23,25-26,37,48H,7-18,24H2,1-2H3,(H,49,53,54)
• InChIKey: ZFFYTPJMQUOYLF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.85
LogP ≤ 5	7.21
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-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720407) is 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(F)c1CN1CCC(CCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.

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

The InChIKey is ZFFYTPJMQUOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F5N5O4/c1-50-23-33(32-21-28(43)3-5-31(32)41(50)55)27-19-36(44)34(38(20-27)56-2)24-52-15-10-25(11-16-52)9-14-51-17-12-26(13-18-51)30-6-4-29(22-35(30)42(45,46)47)48-37-7-8-39(53)49-40(37)54/h3-6,19-23,25-26,37,48H,7-18,24H2,1-2H3,(H,49,53,54).

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

3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 779.85 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).