N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H28F3N7O — CID 143916280

About N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 143916280) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• PubChem CID: 143916280
• Molecular Formula: C27H28F3N7O
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• SMILES: O=C(NCCCN1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1
• InChI: InChI=1S/C27H28F3N7O/c28-27(29,30)21-5-1-4-20(18-21)23-6-2-7-24-34-26(35-37(23)24)33-22-10-8-19(9-11-22)25(38)32-12-3-15-36-16-13-31-14-17-36/h1-2,4-11,18,31H,3,12-17H2,(H,32,38)(H,33,35)
• InChIKey: GAZOAJMQTFMOLH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 86.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 143916280) is N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

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

The canonical SMILES for N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NCCCN1CCNCC1)c1ccc(Nc2nc3cccc(-c4cccc(C(F)(F)F)c4)n3n2)cc1.

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

The InChIKey is GAZOAJMQTFMOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c28-27(29,30)21-5-1-4-20(18-21)23-6-2-7-24-34-26(35-37(23)24)33-22-10-8-19(9-11-22)25(38)32-12-3-15-36-16-13-31-14-17-36/h1-2,4-11,18,31H,3,12-17H2,(H,32,38)(H,33,35).

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

N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 523.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-piperazin-1-ylpropyl)-4-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 143916280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).