[4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C64H64F3N11O8 — CID 162710681

About [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 162710681) has the molecular formula C64H64F3N11O8 and a molecular weight of 1172.28 g/mol. Its IUPAC name is [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 162710681
• Molecular Formula: C64H64F3N11O8
• Molecular Weight: 1172.28 g/mol
• Exact Mass: 1171.49
• IUPAC Name: [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2OC)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7ccc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C64H64F3N11O8/c1-7-68-61(81)60-71-70-59(50-35-48(39(2)3)54(79)36-55(50)84-5)78(60)45-16-8-41(9-17-45)38-73-24-26-75(27-25-73)57(80)32-40-10-19-47(20-11-40)86-63(83)76-30-28-74(29-31-76)52-22-18-46(34-51(52)64(65,66)67)77-58-49-33-43(44-15-23-56(85-6)69-37-44)13-12-42(49)14-21-53(58)72(4)62(77)82/h8-23,33-37,39,79H,7,24-32,38H2,1-6H3,(H,68,81)
• InChIKey: YKOKFASWYSUKFC-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 194.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.28
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 162710681) is [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2OC)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7ccc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1.

What is the InChIKey of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is YKOKFASWYSUKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64F3N11O8/c1-7-68-61(81)60-71-70-59(50-35-48(39(2)3)54(79)36-55(50)84-5)78(60)45-16-8-41(9-17-45)38-73-24-26-75(27-25-73)57(80)32-40-10-19-47(20-11-40)86-63(83)76-30-28-74(29-31-76)52-22-18-46(34-51(52)64(65,66)67)77-58-49-33-43(44-15-23-56(85-6)69-37-44)13-12-42(49)14-21-53(58)72(4)62(77)82/h8-23,33-37,39,79H,7,24-32,38H2,1-6H3,(H,68,81).

What are the key properties of [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

[4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 1172.28 g/mol, XLogP of 9.61, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxobenzo[g]benzimidazol-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162710681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).