propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate

C22H20F4N4O3 — CID 121369377

About propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate

propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate (PubChem CID 121369377) has the molecular formula C22H20F4N4O3 and a molecular weight of 464.42 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
• PubChem CID: 121369377
• Molecular Formula: C22H20F4N4O3
• Molecular Weight: 464.42 g/mol
• Exact Mass: 464.15
• IUPAC Name: propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
• SMILES: COc1ccc(/C(=C\n2cnc(-c3cc(CF)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1
• InChI: InChI=1S/C22H20F4N4O3/c1-13(2)33-21(31)18(15-4-5-19(32-3)27-10-15)11-30-12-28-20(29-30)16-6-14(9-23)7-17(8-16)22(24,25)26/h4-8,10-13H,9H2,1-3H3/b18-11+
• InChIKey: OXIAGFWAIYVNSJ-WOJGMQOQSA-N
• XLogP: 4.79
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?

The IUPAC name of propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate (CID 121369377) is propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate.

What is the SMILES notation for propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?

The canonical SMILES for propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate is COc1ccc(/C(=C\n2cnc(-c3cc(CF)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1.

What is the InChIKey of propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?

The InChIKey is OXIAGFWAIYVNSJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20F4N4O3/c1-13(2)33-21(31)18(15-4-5-19(32-3)27-10-15)11-30-12-28-20(29-30)16-6-14(9-23)7-17(8-16)22(24,25)26/h4-8,10-13H,9H2,1-3H3/b18-11+.

What are the key properties of propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate?

propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate has a molecular weight of 464.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 121369377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).