6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide

C55H77Cl2F3N6O14S — CID 139267925

About 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide

6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 139267925) has the molecular formula C55H77Cl2F3N6O14S and a molecular weight of 1206.22 g/mol. Its IUPAC name is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• PubChem CID: 139267925
• Molecular Formula: C55H77Cl2F3N6O14S
• Molecular Weight: 1206.22 g/mol
• Exact Mass: 1204.45
• IUPAC Name: 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
• SMILES: NNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C55H77Cl2F3N6O14S/c56-45-10-5-42(6-11-45)54(43-7-12-46(57)13-8-43)44-9-14-49-48(40-44)50(63-47-15-19-66(20-16-47)81(69,70)55(58,59)60)41-53(64-49)80-21-3-1-2-4-51(67)62-18-23-72-25-27-74-29-31-76-33-35-78-37-39-79-38-36-77-34-32-75-30-28-73-26-24-71-22-17-52(68)65-61/h5-14,40-41,47,54H,1-4,15-39,61H2,(H,62,67)(H,63,64)(H,65,68)
• InChIKey: KQBSAOCWDNPHHX-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 238.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.22
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The IUPAC name of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide (CID 139267925) is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

What is the SMILES notation for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The canonical SMILES for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide is NNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

The InChIKey is KQBSAOCWDNPHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H77Cl2F3N6O14S/c56-45-10-5-42(6-11-45)54(43-7-12-46(57)13-8-43)44-9-14-49-48(40-44)50(63-47-15-19-66(20-16-47)81(69,70)55(58,59)60)41-53(64-49)80-21-3-1-2-4-51(67)62-18-23-72-25-27-74-29-31-76-33-35-78-37-39-79-38-36-77-34-32-75-30-28-73-26-24-71-22-17-52(68)65-61/h5-14,40-41,47,54H,1-4,15-39,61H2,(H,62,67)(H,63,64)(H,65,68).

What are the key properties of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?

6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 1206.22 g/mol, XLogP of 7.03, 43 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 139267925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).