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

C53H59Cl2F3N6O6 — CID 118550329

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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide (PubChem CID 118550329) has the molecular formula C53H59Cl2F3N6O6 and a molecular weight of 1003.99 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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide
• PubChem CID: 118550329
• Molecular Formula: C53H59Cl2F3N6O6
• Molecular Weight: 1003.99 g/mol
• Exact Mass: 1002.38
• 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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide
• SMILES: COc1cc(COc2ccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)cc2OC)cc(OC)c1
• InChI: InChI=1S/C53H59Cl2F3N6O6/c1-66-41-26-38(27-42(30-41)67-2)35-69-49-15-9-36(29-50(49)68-3)31-61-52(16-19-59-20-17-52)51(65)60-18-5-21-64-34-44(39-10-12-40(13-11-39)70-53(56,57)58)43-28-37(8-14-48(43)64)32-62-22-24-63(25-23-62)33-45-46(54)6-4-7-47(45)55/h4,6-15,26-30,34,59,61H,5,16-25,31-33,35H2,1-3H3,(H,60,65)
• InChIKey: BUOCINPPYXXKAC-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 110.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.99
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide (CID 118550329) 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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide is COc1cc(COc2ccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCNCC3)cc2OC)cc(OC)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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide?

The InChIKey is BUOCINPPYXXKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59Cl2F3N6O6/c1-66-41-26-38(27-42(30-41)67-2)35-69-49-15-9-36(29-50(49)68-3)31-61-52(16-19-59-20-17-52)51(65)60-18-5-21-64-34-44(39-10-12-40(13-11-39)70-53(56,57)58)43-28-37(8-14-48(43)64)32-62-22-24-63(25-23-62)33-45-46(54)6-4-7-47(45)55/h4,6-15,26-30,34,59,61H,5,16-25,31-33,35H2,1-3H3,(H,60,65).

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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 1003.99 g/mol, XLogP of 9.85, 20 rotatable bonds, 3 hydrogen bond donors, and 11 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-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 118550329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).