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

C39H42F3N5O4 — CID 164720433

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

3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164720433) has the molecular formula C39H42F3N5O4 and a molecular weight of 701.79 g/mol. Its IUPAC name is 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720433
• Molecular Formula: C39H42F3N5O4
• Molecular Weight: 701.79 g/mol
• Exact Mass: 701.32
• IUPAC Name: 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O
• InChI: InChI=1S/C39H42F3N5O4/c1-45-24-33(31-4-2-3-5-32(31)38(45)50)27-6-7-28(35(22-27)51-39(40,41)42)23-46-18-14-25(15-19-46)26-16-20-47(21-17-26)30-10-8-29(9-11-30)43-34-12-13-36(48)44-37(34)49/h2-11,22,24-26,34,43H,12-21,23H2,1H3,(H,44,48,49)
• InChIKey: KPWRCDQCPCDYKU-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164720433) is 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2ccccc2c1=O.

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

The InChIKey is KPWRCDQCPCDYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O4/c1-45-24-33(31-4-2-3-5-32(31)38(45)50)27-6-7-28(35(22-27)51-39(40,41)42)23-46-18-14-25(15-19-46)26-16-20-47(21-17-26)30-10-8-29(9-11-30)43-34-12-13-36(48)44-37(34)49/h2-11,22,24-26,34,43H,12-21,23H2,1H3,(H,44,48,49).

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

3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 701.79 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).