4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine

C50H64ClF3N6O3S3 — CID 145388171

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine (PubChem CID 145388171) has the molecular formula C50H64ClF3N6O3S3 and a molecular weight of 985.75 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
• PubChem CID: 145388171
• Molecular Formula: C50H64ClF3N6O3S3
• Molecular Weight: 985.75 g/mol
• Exact Mass: 984.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NSc4ccc(NCCSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.CCN1CCN(C(C)C)CC1
• InChI: InChI=1S/C41H44ClF3N4O3S3.C9H20N2/c1-40(2)19-18-36(29-8-12-32(42)13-9-29)31(27-40)28-48-21-23-49(24-22-48)33-14-10-30(11-15-33)39(50)47-54-35-16-17-37(38(26-35)55(51,52)41(43,44)45)46-20-25-53-34-6-4-3-5-7-34;1-4-10-5-7-11(8-6-10)9(2)3/h3-17,26,46H,18-25,27-28H2,1-2H3,(H,47,50);9H,4-8H2,1-3H3
• InChIKey: MXLPQHNUEGILDO-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.75
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine (CID 145388171) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NSc4ccc(NCCSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.CCN1CCN(C(C)C)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?

The InChIKey is MXLPQHNUEGILDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClF3N4O3S3.C9H20N2/c1-40(2)19-18-36(29-8-12-32(42)13-9-29)31(27-40)28-48-21-23-49(24-22-48)33-14-10-30(11-15-33)39(50)47-54-35-16-17-37(38(26-35)55(51,52)41(43,44)45)46-20-25-53-34-6-4-3-5-7-34;1-4-10-5-7-11(8-6-10)9(2)3/h3-17,26,46H,18-25,27-28H2,1-2H3,(H,47,50);9H,4-8H2,1-3H3.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine has a molecular weight of 985.75 g/mol, XLogP of 11.09, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;1-ethyl-4-propan-2-ylpiperazine is sourced from PubChem (CID 145388171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).