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]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide

C53H59Cl2F3N6O4 — CID 122471425

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]-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-dimethylphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide (PubChem CID 122471425) has the molecular formula C53H59Cl2F3N6O4 and a molecular weight of 971.99 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-dimethylphenyl)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-dimethylphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide
• PubChem CID: 122471425
• Molecular Formula: C53H59Cl2F3N6O4
• Molecular Weight: 971.99 g/mol
• Exact Mass: 970.39
• 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]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide
• SMILES: COc1cc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)ccc1OCc1cc(C)cc(C)c1
• InChI: InChI=1S/C53H59Cl2F3N6O4/c1-36-26-37(2)28-40(27-36)35-67-49-15-9-38(30-50(49)66-3)31-61-52(16-19-59-20-17-52)51(65)60-18-5-21-64-34-44(41-10-12-42(13-11-41)68-53(56,57)58)43-29-39(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: BXRVNGJUUXURLU-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 92.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.99
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-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-dimethylphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide (CID 122471425) 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]-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-dimethylphenyl)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-dimethylphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide is COc1cc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCNCC2)ccc1OCc1cc(C)cc(C)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]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide?

The InChIKey is BXRVNGJUUXURLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59Cl2F3N6O4/c1-36-26-37(2)28-40(27-36)35-67-49-15-9-38(30-50(49)66-3)31-61-52(16-19-59-20-17-52)51(65)60-18-5-21-64-34-44(41-10-12-42(13-11-41)68-53(56,57)58)43-29-39(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-dimethylphenyl)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-dimethylphenyl)methoxy]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide has a molecular weight of 971.99 g/mol, XLogP of 10.45, 18 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-methoxyphenyl]methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 122471425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).