2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide

C29H30F3N3O4 — CID 76528867

About 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide

2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 76528867) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
• PubChem CID: 76528867
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
• SMILES: O=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(C(F)(F)F)cc2)cn1)NCC1CCOCC1
• InChI: InChI=1S/C29H30F3N3O4/c30-29(31,32)25-9-6-23(7-10-25)19-39-35-26(16-21-4-2-1-3-5-21)24-8-11-28(34-18-24)38-20-27(36)33-17-22-12-14-37-15-13-22/h1-11,18,22H,12-17,19-20H2,(H,33,36)
• InChIKey: LALBYOJKYMEDSF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?

The IUPAC name of 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide (CID 76528867) is 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?

The canonical SMILES for 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide is O=C(COc1ccc(C(Cc2ccccc2)=NOCc2ccc(C(F)(F)F)cc2)cn1)NCC1CCOCC1.

What is the InChIKey of 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?

The InChIKey is LALBYOJKYMEDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c30-29(31,32)25-9-6-23(7-10-25)19-39-35-26(16-21-4-2-1-3-5-21)24-8-11-28(34-18-24)38-20-27(36)33-17-22-12-14-37-15-13-22/h1-11,18,22H,12-17,19-20H2,(H,33,36).

What are the key properties of 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide?

2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 541.57 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 76528867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).