tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate

C44H55F3N8O5 — CID 171510844

About tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 171510844) has the molecular formula C44H55F3N8O5 and a molecular weight of 832.97 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 171510844
• Molecular Formula: C44H55F3N8O5
• Molecular Weight: 832.97 g/mol
• Exact Mass: 832.42
• IUPAC Name: tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: C[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OCCOCc5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)CC4)cn3c2=O)c1)c1nncn1C
• InChI: InChI=1S/C44H55F3N8O5/c1-31(40-49-48-30-50(40)5)35-7-6-8-36(24-35)54-28-39-38(44(45,46)47)23-34(27-55(39)41(54)56)26-51-15-13-37(14-16-51)59-22-21-58-29-33-11-9-32(10-12-33)25-52-17-19-53(20-18-52)42(57)60-43(2,3)4/h6-12,23-24,27-28,30-31,37H,13-22,25-26,29H2,1-5H3/t31-/m1/s1
• InChIKey: JISBJUDVGSZBSO-WJOKGBTCSA-N
• XLogP: 6.64
• TPSA: 111.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.97
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate (CID 171510844) is tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate is C[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(OCCOCc5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)CC4)cn3c2=O)c1)c1nncn1C.

What is the InChIKey of tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is JISBJUDVGSZBSO-WJOKGBTCSA-N. The full InChI is InChI=1S/C44H55F3N8O5/c1-31(40-49-48-30-50(40)5)35-7-6-8-36(24-35)54-28-39-38(44(45,46)47)23-34(27-55(39)41(54)56)26-51-15-13-37(14-16-51)59-22-21-58-29-33-11-9-32(10-12-33)25-52-17-19-53(20-18-52)42(57)60-43(2,3)4/h6-12,23-24,27-28,30-31,37H,13-22,25-26,29H2,1-5H3/t31-/m1/s1.

What are the key properties of tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 832.97 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-[1-[[2-[3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethoxymethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171510844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).