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

C41H44F4N4O4 — CID 164720098

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

3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720098) has the molecular formula C41H44F4N4O4 and a molecular weight of 732.82 g/mol. Its IUPAC name is 3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 164720098
• Molecular Formula: C41H44F4N4O4
• Molecular Weight: 732.82 g/mol
• Exact Mass: 732.33
• IUPAC Name: 3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(F)c1CC1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C41H44F4N4O4/c1-48-23-32(29-5-3-4-6-30(29)40(48)52)27-20-34(42)31(37(21-27)53-2)19-24-7-9-25(10-8-24)26-15-17-49(18-16-26)36-13-11-28(22-33(36)41(43,44)45)46-35-12-14-38(50)47-39(35)51/h3-6,11,13,20-26,35,46H,7-10,12,14-19H2,1-2H3,(H,47,50,51)
• InChIKey: HNQCVFPIVVSRDB-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.82
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720098) is 3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(F)c1CC1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.

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

The InChIKey is HNQCVFPIVVSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F4N4O4/c1-48-23-32(29-5-3-4-6-30(29)40(48)52)27-20-34(42)31(37(21-27)53-2)19-24-7-9-25(10-8-24)26-15-17-49(18-16-26)36-13-11-28(22-33(36)41(43,44)45)46-35-12-14-38(50)47-39(35)51/h3-6,11,13,20-26,35,46H,7-10,12,14-19H2,1-2H3,(H,47,50,51).

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

3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 732.82 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[[2-fluoro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]cyclohexyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).