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

C41H47Cl2F3N8O2 — CID 129185894

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(1-methylimidazol-2-yl)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-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide (PubChem CID 129185894) has the molecular formula C41H47Cl2F3N8O2 and a molecular weight of 811.78 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-[(1-methylimidazol-2-yl)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-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide
• PubChem CID: 129185894
• Molecular Formula: C41H47Cl2F3N8O2
• Molecular Weight: 811.78 g/mol
• Exact Mass: 810.32
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide
• SMILES: Cn1ccnc1CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1
• InChI: InChI=1S/C41H47Cl2F3N8O2/c1-51-19-17-48-38(51)25-50-40(12-15-47-16-13-40)39(55)49-14-3-18-54-28-33(30-7-9-31(10-8-30)56-41(44,45)46)32-24-29(6-11-37(32)54)26-52-20-22-53(23-21-52)27-34-35(42)4-2-5-36(34)43/h2,4-11,17,19,24,28,47,50H,3,12-16,18,20-23,25-27H2,1H3,(H,49,55)
• InChIKey: KCCOEACDEFVLTB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 91.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.78
LogP ≤ 5	6.98
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-[(1-methylimidazol-2-yl)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-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide (CID 129185894) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(1-methylimidazol-2-yl)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-[(1-methylimidazol-2-yl)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-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide is Cn1ccnc1CNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCNCC1.

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-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide?

The InChIKey is KCCOEACDEFVLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47Cl2F3N8O2/c1-51-19-17-48-38(51)25-50-40(12-15-47-16-13-40)39(55)49-14-3-18-54-28-33(30-7-9-31(10-8-30)56-41(44,45)46)32-24-29(6-11-37(32)54)26-52-20-22-53(23-21-52)27-34-35(42)4-2-5-36(34)43/h2,4-11,17,19,24,28,47,50H,3,12-16,18,20-23,25-27H2,1H3,(H,49,55).

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-[(1-methylimidazol-2-yl)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-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide has a molecular weight of 811.78 g/mol, XLogP of 6.98, 14 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-[(1-methylimidazol-2-yl)methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 129185894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).