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

C53H58Cl2F3N5O3 — CID 122471408

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

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide (PubChem CID 122471408) has the molecular formula C53H58Cl2F3N5O3 and a molecular weight of 940.98 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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide
• PubChem CID: 122471408
• Molecular Formula: C53H58Cl2F3N5O3
• Molecular Weight: 940.98 g/mol
• Exact Mass: 939.39
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide
• SMILES: Cc1cc(C)cc(COc2ccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCCCC3)cc2)c1
• InChI: InChI=1S/C53H58Cl2F3N5O3/c1-37-28-38(2)30-41(29-37)36-65-43-15-10-39(11-16-43)32-60-52(20-4-3-5-21-52)51(64)59-22-7-23-63-35-46(42-13-17-44(18-14-42)66-53(56,57)58)45-31-40(12-19-50(45)63)33-61-24-26-62(27-25-61)34-47-48(54)8-6-9-49(47)55/h6,8-19,28-31,35,60H,3-5,7,20-27,32-34,36H2,1-2H3,(H,59,64)
• InChIKey: HRWLWYTYHZZFOI-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 71.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.98
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide (CID 122471408) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide is Cc1cc(C)cc(COc2ccc(CNC3(C(=O)NCCCn4cc(-c5ccc(OC(F)(F)F)cc5)c5cc(CN6CCN(Cc7c(Cl)cccc7Cl)CC6)ccc54)CCCCC3)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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide?

The InChIKey is HRWLWYTYHZZFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58Cl2F3N5O3/c1-37-28-38(2)30-41(29-37)36-65-43-15-10-39(11-16-43)32-60-52(20-4-3-5-21-52)51(64)59-22-7-23-63-35-46(42-13-17-44(18-14-42)66-53(56,57)58)45-31-40(12-19-50(45)63)33-61-24-26-62(27-25-61)34-47-48(54)8-6-9-49(47)55/h6,8-19,28-31,35,60H,3-5,7,20-27,32-34,36H2,1-2H3,(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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide?

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide has a molecular weight of 940.98 g/mol, XLogP of 12.03, 17 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 122471408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).