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

C42H43F6N5O5 — CID 164720354

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

3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720354) has the molecular formula C42H43F6N5O5 and a molecular weight of 811.82 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 164720354
• Molecular Formula: C42H43F6N5O5
• Molecular Weight: 811.82 g/mol
• Exact Mass: 811.32
• IUPAC Name: 3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CC3CCN(CC(=O)N4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
• InChI: InChI=1S/C42H43F6N5O5/c1-51-23-33(31-4-2-3-5-32(31)40(51)57)27-6-7-28(36(21-27)58-42(46,47)48)20-25-12-16-52(17-13-25)24-38(55)53-18-14-26(15-19-53)30-9-8-29(22-34(30)41(43,44)45)49-35-10-11-37(54)50-39(35)56/h2-9,21-23,25-26,35,49H,10-20,24H2,1H3,(H,50,54,56)
• InChIKey: HXMJSBYGMFHPMH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.82
LogP ≤ 5	7.00
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-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720354) is 3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CC3CCN(CC(=O)N4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O.

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

The InChIKey is HXMJSBYGMFHPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F6N5O5/c1-51-23-33(31-4-2-3-5-32(31)40(51)57)27-6-7-28(36(21-27)58-42(46,47)48)20-25-12-16-52(17-13-25)24-38(55)53-18-14-26(15-19-53)30-9-8-29(22-34(30)41(43,44)45)49-35-10-11-37(54)50-39(35)56/h2-9,21-23,25-26,35,49H,10-20,24H2,1H3,(H,50,54,56).

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

3-[4-[1-[2-[4-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 811.82 g/mol, XLogP of 7.00, 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-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).