4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

C26H27F3N4O3 — CID 21111284

About 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide

4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 21111284) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 21111284
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Nc1ncc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1OCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O3/c27-26(28,29)22-4-2-1-3-20(22)17-36-23-15-21(16-32-24(23)30)18-5-7-19(8-6-18)25(34)31-9-10-33-11-13-35-14-12-33/h1-8,15-16H,9-14,17H2,(H2,30,32)(H,31,34)
• InChIKey: DDSUSRVLXHSUQR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 21111284) is 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is Nc1ncc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1OCc1ccccc1C(F)(F)F.

What is the InChIKey of 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is DDSUSRVLXHSUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-26(28,29)22-4-2-1-3-20(22)17-36-23-15-21(16-32-24(23)30)18-5-7-19(8-6-18)25(34)31-9-10-33-11-13-35-14-12-33/h1-8,15-16H,9-14,17H2,(H2,30,32)(H,31,34).

What are the key properties of 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide?

4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 500.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 21111284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).