N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid

C24H24F3N7O4 — CID 166210867

About N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid

N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 166210867) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166210867
• Molecular Formula: C24H24F3N7O4
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)C(=O)N1CCN(c2ccncc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23N7O2.C2HF3O2/c30-21(22(31)29-12-10-28(11-13-29)18-6-8-23-9-7-18)24-17-3-1-2-16(14-17)20-25-19(26-27-20)15-4-5-15;3-2(4,5)1(6)7/h1-3,6-9,14-15H,4-5,10-13H2,(H,24,30)(H,25,26,27);(H,6,7)
• InChIKey: QMHQGMKWSILMMS-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid (CID 166210867) is N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)C(=O)N1CCN(c2ccncc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is QMHQGMKWSILMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2.C2HF3O2/c30-21(22(31)29-12-10-28(11-13-29)18-6-8-23-9-7-18)24-17-3-1-2-16(14-17)20-25-19(26-27-20)15-4-5-15;3-2(4,5)1(6)7/h1-3,6-9,14-15H,4-5,10-13H2,(H,24,30)(H,25,26,27);(H,6,7).

What are the key properties of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid?

N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166210867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).