[[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate

C56H73ClF3N6O7PS3 — CID 145331257

About [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate

[[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 145331257) has the molecular formula C56H73ClF3N6O7PS3 and a molecular weight of 1161.86 g/mol. Its IUPAC name is [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 145331257
• Molecular Formula: C56H73ClF3N6O7PS3
• Molecular Weight: 1161.86 g/mol
• Exact Mass: 1160.41
• IUPAC Name: [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCOP(CN1CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)C(F)(F)F)CC1)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C56H73ClF3N6O7PS3/c1-7-72-74(73-40-71-53(68)54(2,3)4)39-65-29-27-63(28-30-65)26-24-45(38-75-47-11-9-8-10-12-47)61-50-22-21-48(35-51(50)76(69)56(58,59)60)77(70)62-52(67)42-15-19-46(20-16-42)66-33-31-64(32-34-66)37-43-36-55(5,6)25-23-49(43)41-13-17-44(57)18-14-41/h8-22,35,45,61H,7,23-34,36-40H2,1-6H3,(H,62,67)
• InChIKey: PWNATVANUBAOER-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.86
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate (CID 145331257) is [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate is CCOP(CN1CCN(CCC(CSc2ccccc2)Nc2ccc(S(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)cc3)cc2S(=O)C(F)(F)F)CC1)OCOC(=O)C(C)(C)C.

What is the InChIKey of [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is PWNATVANUBAOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H73ClF3N6O7PS3/c1-7-72-74(73-40-71-53(68)54(2,3)4)39-65-29-27-63(28-30-65)26-24-45(38-75-47-11-9-8-10-12-47)61-50-22-21-48(35-51(50)76(69)56(58,59)60)77(70)62-52(67)42-15-19-46(20-16-42)66-33-31-64(32-34-66)37-43-36-55(5,6)25-23-49(43)41-13-17-44(57)18-14-41/h8-22,35,45,61H,7,23-34,36-40H2,1-6H3,(H,62,67).

What are the key properties of [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate?

[[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 1161.86 g/mol, XLogP of 11.66, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[3-[4-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfinamoyl-2-(trifluoromethylsulfinyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]methyl-ethoxyphosphanyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 145331257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).