4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide

C56H71ClF3N7O5S3 — CID 174010538

About 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide

4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide (PubChem CID 174010538) has the molecular formula C56H71ClF3N7O5S3 and a molecular weight of 1110.88 g/mol. Its IUPAC name is 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
• PubChem CID: 174010538
• Molecular Formula: C56H71ClF3N7O5S3
• Molecular Weight: 1110.88 g/mol
• Exact Mass: 1109.43
• IUPAC Name: 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
• SMILES: CCCC(=O)N1CCN(CC2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NSc5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)[C@H](C)C1
• InChI: InChI=1S/C56H71ClF3N7O5S3/c1-4-8-53(68)66-29-30-67(41(2)37-66)40-55(3)23-21-50(42-11-15-45(57)16-12-42)44(36-55)38-64-25-27-65(28-26-64)47-17-13-43(14-18-47)54(69)62-74-49-19-20-51(52(35-49)75(70,71)56(58,59)60)61-46(22-24-63-31-33-72-34-32-63)39-73-48-9-6-5-7-10-48/h5-7,9-20,35,41,46,61H,4,8,21-34,36-40H2,1-3H3,(H,62,69)/t41-,46-,55?/m1/s1
• InChIKey: CJHOAFPMYLQSQQ-ZGHBLPFXSA-N
• XLogP: 10.46
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.88
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

The IUPAC name of 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide (CID 174010538) is 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide.

What is the SMILES notation for 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

The canonical SMILES for 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide is CCCC(=O)N1CCN(CC2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NSc5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)[C@H](C)C1.

What is the InChIKey of 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

The InChIKey is CJHOAFPMYLQSQQ-ZGHBLPFXSA-N. The full InChI is InChI=1S/C56H71ClF3N7O5S3/c1-4-8-53(68)66-29-30-67(41(2)37-66)40-55(3)23-21-50(42-11-15-45(57)16-12-42)44(36-55)38-64-25-27-65(28-26-64)47-17-13-43(14-18-47)54(69)62-74-49-19-20-51(52(35-49)75(70,71)56(58,59)60)61-46(22-24-63-31-33-72-34-32-63)39-73-48-9-6-5-7-10-48/h5-7,9-20,35,41,46,61H,4,8,21-34,36-40H2,1-3H3,(H,62,69)/t41-,46-,55?/m1/s1.

What are the key properties of 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide has a molecular weight of 1110.88 g/mol, XLogP of 10.46, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[[(2R)-4-butanoyl-2-methylpiperazin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 174010538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).