3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C44H43F4N5O4 — CID 166729740

About 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166729740) has the molecular formula C44H43F4N5O4 and a molecular weight of 781.85 g/mol. Its IUPAC name is 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 166729740
• Molecular Formula: C44H43F4N5O4
• Molecular Weight: 781.85 g/mol
• Exact Mass: 781.33
• IUPAC Name: 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CN3CCc4c(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)cccc4C3)c(OC(F)(F)F)c2)c2cc(F)ccc2c1=O
• InChI: InChI=1S/C44H43F4N5O4/c1-51-26-38(37-22-33(45)9-12-36(37)43(51)56)29-5-6-32(40(21-29)57-44(46,47)48)25-53-20-17-35-30(3-2-4-31(35)24-53)23-52-18-15-28(16-19-52)27-7-10-34(11-8-27)49-39-13-14-41(54)50-42(39)55/h2-12,21-22,26,28,39,49H,13-20,23-25H2,1H3,(H,50,54,55)
• InChIKey: NHJLSZKQAJJFQK-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.85
LogP ≤ 5	7.40
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-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 166729740) is 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCc4c(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)cccc4C3)c(OC(F)(F)F)c2)c2cc(F)ccc2c1=O.

What is the InChIKey of 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is NHJLSZKQAJJFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F4N5O4/c1-51-26-38(37-22-33(45)9-12-36(37)43(51)56)29-5-6-32(40(21-29)57-44(46,47)48)25-53-20-17-35-30(3-2-4-31(35)24-53)23-52-18-15-28(16-19-52)27-7-10-34(11-8-27)49-39-13-14-41(54)50-42(39)55/h2-12,21-22,26,28,39,49H,13-20,23-25H2,1H3,(H,50,54,55).

What are the key properties of 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 781.85 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166729740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).