2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

C27H23F3N2O3 — CID 90696669

About 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (PubChem CID 90696669) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
• PubChem CID: 90696669
• Molecular Formula: C27H23F3N2O3
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.17
• IUPAC Name: 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
• SMILES: COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3cc(F)c(F)cc3F)c1)=NC(C)(C)C2
• InChI: InChI=1S/C27H23F3N2O3/c1-27(2)14-16-7-8-18(35-3)10-19(16)24(32-27)13-25(33)15-5-4-6-17(9-15)31-26(34)20-11-22(29)23(30)12-21(20)28/h4-12H,13-14H2,1-3H3,(H,31,34)
• InChIKey: QBQZSJOKTHFITC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The IUPAC name of 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (CID 90696669) is 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

What is the SMILES notation for 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The canonical SMILES for 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3cc(F)c(F)cc3F)c1)=NC(C)(C)C2.

What is the InChIKey of 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The InChIKey is QBQZSJOKTHFITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-27(2)14-16-7-8-18(35-3)10-19(16)24(32-27)13-25(33)15-5-4-6-17(9-15)31-26(34)20-11-22(29)23(30)12-21(20)28/h4-12H,13-14H2,1-3H3,(H,31,34).

What are the key properties of 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 480.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 90696669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).