(2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate

C28H25F3N4O4S — CID 140570376

About (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate

(2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate (PubChem CID 140570376) has the molecular formula C28H25F3N4O4S and a molecular weight of 570.59 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate
• PubChem CID: 140570376
• Molecular Formula: C28H25F3N4O4S
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.15
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate
• SMILES: CCc1c(CCN2C=CC2C(=O)OC(=O)C(F)(F)F)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
• InChI: InChI=1S/C28H25F3N4O4S/c1-4-20-17(10-12-35-13-11-22(35)26(36)39-27(37)28(29,30)31)6-5-7-21(20)24-33-25(40-34-24)18-8-9-23(38-16(2)3)19(14-18)15-32/h5-9,11,13-14,16,22H,4,10,12H2,1-3H3
• InChIKey: IUPSCYOOSAQZLK-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 105.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate (CID 140570376) is (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate is CCc1c(CCN2C=CC2C(=O)OC(=O)C(F)(F)F)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate?

The InChIKey is IUPSCYOOSAQZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S/c1-4-20-17(10-12-35-13-11-22(35)26(36)39-27(37)28(29,30)31)6-5-7-21(20)24-33-25(40-34-24)18-8-9-23(38-16(2)3)19(14-18)15-32/h5-9,11,13-14,16,22H,4,10,12H2,1-3H3.

What are the key properties of (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate?

(2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate has a molecular weight of 570.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]-2H-azete-2-carboxylate is sourced from PubChem (CID 140570376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).