1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one

C21H16F5N3O2 — CID 162611399

About 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one

1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one (PubChem CID 162611399) has the molecular formula C21H16F5N3O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one
• PubChem CID: 162611399
• Molecular Formula: C21H16F5N3O2
• Molecular Weight: 437.37 g/mol
• Exact Mass: 437.12
• IUPAC Name: 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one
• SMILES: C=C(Cc1ccccc1C(F)(F)F)C(=O)c1cc(-c2nnc(C(F)F)o2)cnc1CC
• InChI: InChI=1S/C21H16F5N3O2/c1-3-16-14(9-13(10-27-16)19-28-29-20(31-19)18(22)23)17(30)11(2)8-12-6-4-5-7-15(12)21(24,25)26/h4-7,9-10,18H,2-3,8H2,1H3
• InChIKey: HISFBYVOPUIROQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 68.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one?

The IUPAC name of 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one (CID 162611399) is 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one is C=C(Cc1ccccc1C(F)(F)F)C(=O)c1cc(-c2nnc(C(F)F)o2)cnc1CC.

What is the InChIKey of 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one?

The InChIKey is HISFBYVOPUIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O2/c1-3-16-14(9-13(10-27-16)19-28-29-20(31-19)18(22)23)17(30)11(2)8-12-6-4-5-7-15(12)21(24,25)26/h4-7,9-10,18H,2-3,8H2,1H3.

What are the key properties of 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one?

1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one has a molecular weight of 437.37 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethyl-3-pyridinyl]-2-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-one is sourced from PubChem (CID 162611399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).