(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C30H25F3N2O2 — CID 86633267

About (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 86633267) has the molecular formula C30H25F3N2O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 86633267
• Molecular Formula: C30H25F3N2O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.19
• IUPAC Name: (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CC(C)(O)c1ccc(/C(=C\C=C\C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H25F3N2O2/c1-29(2,37)23-13-9-20(10-14-23)25(21-11-15-24(16-12-21)30(31,32)33)6-4-8-28(36)35-27-7-3-5-22-19-34-18-17-26(22)27/h3-19,37H,1-2H3,(H,35,36)/b8-4+,25-6+
• InChIKey: QKNMLSCLKNMVIM-MSMCQVDSSA-N
• XLogP: 7.11
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 86633267) is (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CC(C)(O)c1ccc(/C(=C\C=C\C(=O)Nc2cccc3cnccc23)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is QKNMLSCLKNMVIM-MSMCQVDSSA-N. The full InChI is InChI=1S/C30H25F3N2O2/c1-29(2,37)23-13-9-20(10-14-23)25(21-11-15-24(16-12-21)30(31,32)33)6-4-8-28(36)35-27-7-3-5-22-19-34-18-17-26(22)27/h3-19,37H,1-2H3,(H,35,36)/b8-4+,25-6+.

What are the key properties of (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 502.54 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 86633267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).