1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane

C56H68ClF4N7S4 — CID 145388242

About 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane

1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane (PubChem CID 145388242) has the molecular formula C56H68ClF4N7S4 and a molecular weight of 1078.92 g/mol. Its IUPAC name is 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane
• PubChem CID: 145388242
• Molecular Formula: C56H68ClF4N7S4
• Molecular Weight: 1078.92 g/mol
• Exact Mass: 1077.40
• IUPAC Name: 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane
• SMILES: CC.CNC1CCN(CCC(CSc2ccccc2)Nc2ccc(SNc3ccc(N4CCN(c5cc(F)cc(-c6c(SC)c(C)n(C(C)C)c6-c6ccc(Cl)cc6)c5)CC4)cc3)cc2SC(F)(F)F)CC1
• InChI: InChI=1S/C54H62ClF4N7S4.C2H6/c1-36(2)66-37(3)53(67-5)51(52(66)38-11-13-40(55)14-12-38)39-31-41(56)33-46(32-39)65-29-27-64(28-30-65)45-17-15-43(16-18-45)62-70-48-19-20-49(50(34-48)69-54(57,58)59)61-44(35-68-47-9-7-6-8-10-47)23-26-63-24-21-42(60-4)22-25-63;1-2/h6-20,31-34,36,42,44,60-62H,21-30,35H2,1-5H3;1-2H3
• InChIKey: FQGGXMOGTYHEQK-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 50.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.92
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane?

The IUPAC name of 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane (CID 145388242) is 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane.

What is the SMILES notation for 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane?

The canonical SMILES for 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane is CC.CNC1CCN(CCC(CSc2ccccc2)Nc2ccc(SNc3ccc(N4CCN(c5cc(F)cc(-c6c(SC)c(C)n(C(C)C)c6-c6ccc(Cl)cc6)c5)CC4)cc3)cc2SC(F)(F)F)CC1.

What is the InChIKey of 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane?

The InChIKey is FQGGXMOGTYHEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62ClF4N7S4.C2H6/c1-36(2)66-37(3)53(67-5)51(52(66)38-11-13-40(55)14-12-38)39-31-41(56)33-46(32-39)65-29-27-64(28-30-65)45-17-15-43(16-18-45)62-70-48-19-20-49(50(34-48)69-54(57,58)59)61-44(35-68-47-9-7-6-8-10-47)23-26-63-24-21-42(60-4)22-25-63;1-2/h6-20,31-34,36,42,44,60-62H,21-30,35H2,1-5H3;1-2H3.

What are the key properties of 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane?

1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane has a molecular weight of 1078.92 g/mol, XLogP of 15.96, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane is sourced from PubChem (CID 145388242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).