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]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide

C54H60Cl2F3N5O4 — CID 122471411

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]-3-methoxyphenyl]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]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide (PubChem CID 122471411) has the molecular formula C54H60Cl2F3N5O4 and a molecular weight of 971.01 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]-3-methoxyphenyl]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]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide
• PubChem CID: 122471411
• Molecular Formula: C54H60Cl2F3N5O4
• Molecular Weight: 971.01 g/mol
• Exact Mass: 969.40
• 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]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide
• SMILES: COc1cc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCCCC2)ccc1OCc1cc(C)cc(C)c1
• InChI: InChI=1S/C54H60Cl2F3N5O4/c1-37-27-38(2)29-41(28-37)36-67-50-18-12-39(31-51(50)66-3)32-61-53(19-5-4-6-20-53)52(65)60-21-8-22-64-35-45(42-13-15-43(16-14-42)68-54(57,58)59)44-30-40(11-17-49(44)64)33-62-23-25-63(26-24-62)34-46-47(55)9-7-10-48(46)56/h7,9-18,27-31,35,61H,4-6,8,19-26,32-34,36H2,1-3H3,(H,60,65)
• InChIKey: IGQJCOQFMLVZOV-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 80.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.01
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	2
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]-1-[[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]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]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide (CID 122471411) 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]-3-methoxyphenyl]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]-3-methoxyphenyl]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]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide is COc1cc(CNC2(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)CCCCC2)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]-1-[[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide?

The InChIKey is IGQJCOQFMLVZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60Cl2F3N5O4/c1-37-27-38(2)29-41(28-37)36-67-50-18-12-39(31-51(50)66-3)32-61-53(19-5-4-6-20-53)52(65)60-21-8-22-64-35-45(42-13-15-43(16-14-42)68-54(57,58)59)44-30-40(11-17-49(44)64)33-62-23-25-63(26-24-62)34-46-47(55)9-7-10-48(46)56/h7,9-18,27-31,35,61H,4-6,8,19-26,32-34,36H2,1-3H3,(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]-1-[[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]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]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide has a molecular weight of 971.01 g/mol, XLogP of 12.03, 18 rotatable bonds, 2 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]-1-[[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 122471411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).