N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine

C29H33F3N8O — CID 143916169

About N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine

N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine (PubChem CID 143916169) has the molecular formula C29H33F3N8O and a molecular weight of 566.63 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine.

Molecular Properties

• Compound Name: N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine
• PubChem CID: 143916169
• Molecular Formula: C29H33F3N8O
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine
• SMILES: C=CCN.O=C(NCCN1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1
• InChI: InChI=1S/C26H26F3N7O.C3H7N/c27-26(28,29)20-4-1-3-19(17-20)22-5-2-6-23-33-25(34-36(22)23)32-21-9-7-18(8-10-21)24(37)31-13-16-35-14-11-30-12-15-35;1-2-3-4/h1-10,17,30H,11-16H2,(H,31,37)(H,32,34);2H,1,3-4H2
• InChIKey: ZJEJBEVKNSLVCT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 112.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine?

The IUPAC name of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine (CID 143916169) is N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine.

What is the SMILES notation for N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine?

The canonical SMILES for N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine is C=CCN.O=C(NCCN1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1.

What is the InChIKey of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine?

The InChIKey is ZJEJBEVKNSLVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O.C3H7N/c27-26(28,29)20-4-1-3-19(17-20)22-5-2-6-23-33-25(34-36(22)23)32-21-9-7-18(8-10-21)24(37)31-13-16-35-14-11-30-12-15-35;1-2-3-4/h1-10,17,30H,11-16H2,(H,31,37)(H,32,34);2H,1,3-4H2.

What are the key properties of N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine?

N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine has a molecular weight of 566.63 g/mol, XLogP of 3.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-piperazin-1-ylethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;prop-2-en-1-amine is sourced from PubChem (CID 143916169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).