N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide

C52H57Cl2F3N6O3 — CID 122471426

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide (PubChem CID 122471426) has the molecular formula C52H57Cl2F3N6O3 and a molecular weight of 941.97 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
• PubChem CID: 122471426
• Molecular Formula: C52H57Cl2F3N6O3
• Molecular Weight: 941.97 g/mol
• Exact Mass: 940.38
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide
• SMILES: Cc1cc(C)cc(COc2ccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)cc2)c1
• InChI: InChI=1S/C52H57Cl2F3N6O3/c1-36-27-37(2)29-40(28-36)35-65-42-12-7-38(8-13-42)31-60-51(17-20-58-21-18-51)50(64)59-19-4-22-63-34-45(41-10-14-43(15-11-41)66-52(55,56)57)44-30-39(9-16-49(44)63)32-61-23-25-62(26-24-61)33-46-47(53)5-3-6-48(46)54/h3,5-16,27-30,34,58,60H,4,17-26,31-33,35H2,1-2H3,(H,59,64)
• InChIKey: OVZOSHCNLUYSKM-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 83.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.97
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?

The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide (CID 122471426) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide is Cc1cc(C)cc(COc2ccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)cc2)c1.

What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?

The InChIKey is OVZOSHCNLUYSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57Cl2F3N6O3/c1-36-27-37(2)29-40(28-36)35-65-42-12-7-38(8-13-42)31-60-51(17-20-58-21-18-51)50(64)59-19-4-22-63-34-45(41-10-14-43(15-11-41)66-52(55,56)57)44-30-39(9-16-49(44)63)32-61-23-25-62(26-24-61)33-46-47(53)5-3-6-48(46)54/h3,5-16,27-30,34,58,60H,4,17-26,31-33,35H2,1-2H3,(H,59,64).

What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide?

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 941.97 g/mol, XLogP of 10.45, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 122471426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).