(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one

C19H15F7N4O3 — CID 122504709

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 122504709) has the molecular formula C19H15F7N4O3 and a molecular weight of 480.34 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 122504709
• Molecular Formula: C19H15F7N4O3
• Molecular Weight: 480.34 g/mol
• Exact Mass: 480.10
• IUPAC Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one
• SMILES: COCC(=O)C1(F)CN(C(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
• InChI: InChI=1S/C19H15F7N4O3/c1-33-7-14(31)17(20)8-29(9-17)15(32)2-3-30-10-27-16(28-30)11-4-12(18(21,22)23)6-13(5-11)19(24,25)26/h2-6,10H,7-9H2,1H3/b3-2-
• InChIKey: OXIQMPFGXKJSNP-IHWYPQMZSA-N
• XLogP: 3.22
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.34
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one (CID 122504709) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one is COCC(=O)C1(F)CN(C(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1.

What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one?

The InChIKey is OXIQMPFGXKJSNP-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H15F7N4O3/c1-33-7-14(31)17(20)8-29(9-17)15(32)2-3-30-10-27-16(28-30)11-4-12(18(21,22)23)6-13(5-11)19(24,25)26/h2-6,10H,7-9H2,1H3/b3-2-.

What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one?

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 480.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122504709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).