4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide

C₅₂H₆₀F₃N₁₁O₅ — CID 171510800

About 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide

4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide (PubChem CID 171510800) has the molecular formula C₅₂H₆₀F₃N₁₁O₅ and a molecular weight of 976.12 g/mol. Its IUPAC name is 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide
• PubChem CID: 171510800
• Molecular Formula: C₅₂H₆₀F₃N₁₁O₅
• Molecular Weight: 976.12 g/mol
• Exact Mass: 975.47
• IUPAC Name: 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide
• SMILES: CN(Cc1cc(N2CCN(c3ccc(C(=O)N(C)CCC4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(Cc8nncn8C)c7)c(=O)n6c5)CC4)cc3)CC2)ccc1C=O)NC(=O)CCCC=O
• InChI: InChI=1S/C52H60F3N11O5/c1-59(50(70)40-10-13-43(14-11-40)63-22-24-64(25-23-63)44-15-12-41(35-68)42(30-44)33-61(3)58-49(69)9-4-5-26-67)19-16-37-17-20-62(21-18-37)31-39-28-46(52(53,54)55)47-34-65(51(71)66(47)32-39)45-8-6-7-38(27-45)29-48-57-56-36-60(48)2/h6-8,10-15,26-28,30,32,34-37H,4-5,9,16-25,29,31,33H2,1-3H3,(H,58,69)
• InChIKey: AYHFODUTXPNFPS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 153.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.12
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide?

The IUPAC name of 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide (CID 171510800) is 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide.

What is the SMILES notation for 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide?

The canonical SMILES for 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide is CN(Cc1cc(N2CCN(c3ccc(C(=O)N(C)CCC4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(Cc8nncn8C)c7)c(=O)n6c5)CC4)cc3)CC2)ccc1C=O)NC(=O)CCCC=O.

What is the InChIKey of 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide?

The InChIKey is AYHFODUTXPNFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60F3N11O5/c1-59(50(70)40-10-13-43(14-11-40)63-22-24-64(25-23-63)44-15-12-41(35-68)42(30-44)33-61(3)58-49(69)9-4-5-26-67)19-16-37-17-20-62(21-18-37)31-39-28-46(52(53,54)55)47-34-65(51(71)66(47)32-39)45-8-6-7-38(27-45)29-48-57-56-36-60(48)2/h6-8,10-15,26-28,30,32,34-37H,4-5,9,16-25,29,31,33H2,1-3H3,(H,58,69).

What are the key properties of 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide?

4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide has a molecular weight of 976.12 g/mol, XLogP of 6.17, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide is sourced from PubChem (CID 171510800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171510800 — identifiers, structure, computed properties (public domain)

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