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

C52H54Cl2F6N6O5 — CID 129186114

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]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-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide (PubChem CID 129186114) has the molecular formula C52H54Cl2F6N6O5 and a molecular weight of 1027.93 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-methoxy-3-[[4-(trifluoromethoxy)phenyl]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-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide
• PubChem CID: 129186114
• Molecular Formula: C52H54Cl2F6N6O5
• Molecular Weight: 1027.93 g/mol
• Exact Mass: 1026.34
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide
• SMILES: COc1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)cc1OCc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C52H54Cl2F6N6O5/c1-68-47-17-9-36(29-48(47)69-34-35-6-12-39(13-7-35)70-51(55,56)57)30-63-50(18-21-61-22-19-50)49(67)62-20-3-23-66-33-42(38-10-14-40(15-11-38)71-52(58,59)60)41-28-37(8-16-46(41)66)31-64-24-26-65(27-25-64)32-43-44(53)4-2-5-45(43)54/h2,4-17,28-29,33,61,63H,3,18-27,30-32,34H2,1H3,(H,62,67)
• InChIKey: IZTWVRHOKWLXGF-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 101.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.93
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-methoxy-3-[[4-(trifluoromethoxy)phenyl]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-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide (CID 129186114) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]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-methoxy-3-[[4-(trifluoromethoxy)phenyl]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-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide is COc1ccc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)cc1OCc1ccc(OC(F)(F)F)cc1.

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-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide?

The InChIKey is IZTWVRHOKWLXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54Cl2F6N6O5/c1-68-47-17-9-36(29-48(47)69-34-35-6-12-39(13-7-35)70-51(55,56)57)30-63-50(18-21-61-22-19-50)49(67)62-20-3-23-66-33-42(38-10-14-40(15-11-38)71-52(58,59)60)41-28-37(8-16-46(41)66)31-64-24-26-65(27-25-64)32-43-44(53)4-2-5-45(43)54/h2,4-17,28-29,33,61,63H,3,18-27,30-32,34H2,1H3,(H,62,67).

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-methoxy-3-[[4-(trifluoromethoxy)phenyl]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-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 1027.93 g/mol, XLogP of 10.74, 19 rotatable bonds, 3 hydrogen bond donors, and 10 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-methoxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 129186114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).