(2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate

C26H18F6N6O5 — CID 146345576

About (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate

(2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 146345576) has the molecular formula C26H18F6N6O5 and a molecular weight of 608.46 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate
• PubChem CID: 146345576
• Molecular Formula: C26H18F6N6O5
• Molecular Weight: 608.46 g/mol
• Exact Mass: 608.12
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)OC(=O)C(F)(F)F)cc(C(F)(F)F)n3)c2)n1
• InChI: InChI=1S/C26H18F6N6O5/c1-13(2)38-12-33-37-21(38)17-7-4-8-19(34-17)36-22(39)14-5-3-6-16(9-14)42-20-11-15(10-18(35-20)25(27,28)29)23(40)43-24(41)26(30,31)32/h3-13H,1-2H3,(H,34,36,39)
• InChIKey: LYULTVBURRVGIC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 138.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.46
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate (CID 146345576) is (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate is CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(Oc3cc(C(=O)OC(=O)C(F)(F)F)cc(C(F)(F)F)n3)c2)n1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate?

The InChIKey is LYULTVBURRVGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N6O5/c1-13(2)38-12-33-37-21(38)17-7-4-8-19(34-17)36-22(39)14-5-3-6-16(9-14)42-20-11-15(10-18(35-20)25(27,28)29)23(40)43-24(41)26(30,31)32/h3-13H,1-2H3,(H,34,36,39).

What are the key properties of (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate?

(2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 608.46 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 146345576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).