3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C40H44F4N6O5 — CID 166729556

About 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166729556) has the molecular formula C40H44F4N6O5 and a molecular weight of 764.82 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 166729556
• Molecular Formula: C40H44F4N6O5
• Molecular Weight: 764.82 g/mol
• Exact Mass: 764.33
• IUPAC Name: 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CN3CCN(C(O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2ccc(F)cc2c1=O
• InChI: InChI=1S/C40H44F4N6O5/c1-47-23-33(31-9-6-29(41)21-32(31)39(47)54)27-2-3-28(35(20-27)55-40(42,43)44)22-49-16-18-50(19-17-49)37(52)24-48-14-12-26(13-15-48)25-4-7-30(8-5-25)45-34-10-11-36(51)46-38(34)53/h2-9,20-21,23,26,34,37,45,52H,10-19,22,24H2,1H3,(H,46,51,53)
• InChIKey: ALEPNSSEZJFILJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.82
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 166729556) is 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCN(C(O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2ccc(F)cc2c1=O.

What is the InChIKey of 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is ALEPNSSEZJFILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F4N6O5/c1-47-23-33(31-9-6-29(41)21-32(31)39(47)54)27-2-3-28(35(20-27)55-40(42,43)44)22-49-16-18-50(19-17-49)37(52)24-48-14-12-26(13-15-48)25-4-7-30(8-5-25)45-34-10-11-36(51)46-38(34)53/h2-9,20-21,23,26,34,37,45,52H,10-19,22,24H2,1H3,(H,46,51,53).

What are the key properties of 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 764.82 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166729556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).