N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide

C43H57F3N6O3S — CID 171638364

About N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide

N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 171638364) has the molecular formula C43H57F3N6O3S and a molecular weight of 795.03 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 171638364
• Molecular Formula: C43H57F3N6O3S
• Molecular Weight: 795.03 g/mol
• Exact Mass: 794.42
• IUPAC Name: N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
• SMILES: CSc1ccc(NCc2ccc(-c3cc4c(NC5CCC(NC6CCN(CCOCCOCCNC(C)=O)CC6)CC5)cccc4n3CC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C43H57F3N6O3S/c1-31(53)47-20-24-54-26-27-55-25-23-51-21-18-37(19-22-51)49-35-10-12-36(13-11-35)50-40-4-3-5-41-39(40)28-42(52(41)30-43(44,45)46)33-8-6-32(7-9-33)29-48-34-14-16-38(56-2)17-15-34/h3-9,14-17,28,35-37,48-50H,10-13,18-27,29-30H2,1-2H3,(H,47,53)
• InChIKey: ZGGFBYQOOOBFOI-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 91.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.03
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide (CID 171638364) is N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide is CSc1ccc(NCc2ccc(-c3cc4c(NC5CCC(NC6CCN(CCOCCOCCNC(C)=O)CC6)CC5)cccc4n3CC(F)(F)F)cc2)cc1.

What is the InChIKey of N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is ZGGFBYQOOOBFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57F3N6O3S/c1-31(53)47-20-24-54-26-27-55-25-23-51-21-18-37(19-22-51)49-35-10-12-36(13-11-35)50-40-4-3-5-41-39(40)28-42(52(41)30-43(44,45)46)33-8-6-32(7-9-33)29-48-34-14-16-38(56-2)17-15-34/h3-9,14-17,28,35-37,48-50H,10-13,18-27,29-30H2,1-2H3,(H,47,53).

What are the key properties of N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide?

N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 795.03 g/mol, XLogP of 8.15, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[[4-[[2-[4-[(4-methylsulfanylanilino)methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]cyclohexyl]amino]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 171638364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).