[4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C63H63F3N12O8 — CID 162615458

About [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 162615458) has the molecular formula C63H63F3N12O8 and a molecular weight of 1173.27 g/mol. Its IUPAC name is [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 162615458
• Molecular Formula: C63H63F3N12O8
• Molecular Weight: 1173.27 g/mol
• Exact Mass: 1172.48
• IUPAC Name: [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7cnc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C63H63F3N12O8/c1-6-67-60(82)59-71-70-58(48-33-46(38(2)3)53(79)34-54(48)80)78(59)43-14-7-40(8-15-43)37-73-23-25-75(26-24-73)56(81)22-11-39-9-17-45(18-10-39)86-62(84)76-29-27-74(28-30-76)51-20-16-44(32-49(51)63(64,65)66)77-57-47-31-41(42-13-21-55(85-5)69-35-42)12-19-50(47)68-36-52(57)72(4)61(77)83/h7-10,12-21,31-36,38,79-80H,6,11,22-30,37H2,1-5H3,(H,67,82)
• InChIKey: CXGLOXDHOGTCEW-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 218.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.27
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 162615458) is [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCc3ccc(OC(=O)N4CCN(c5ccc(-n6c(=O)n(C)c7cnc8ccc(-c9ccc(OC)nc9)cc8c76)cc5C(F)(F)F)CC4)cc3)CC2)cc1.

What is the InChIKey of [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is CXGLOXDHOGTCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63F3N12O8/c1-6-67-60(82)59-71-70-58(48-33-46(38(2)3)53(79)34-54(48)80)78(59)43-14-7-40(8-15-43)37-73-23-25-75(26-24-73)56(81)22-11-39-9-17-45(18-10-39)86-62(84)76-29-27-74(28-30-76)51-20-16-44(32-49(51)63(64,65)66)77-57-47-31-41(42-13-21-55(85-5)69-35-42)12-19-50(47)68-36-52(57)72(4)61(77)83/h7-10,12-21,31-36,38,79-80H,6,11,22-30,37H2,1-5H3,(H,67,82).

What are the key properties of [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

[4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 1173.27 g/mol, XLogP of 9.10, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162615458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).