4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C49H49Cl3F3N7O2 — CID 129200818

About 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129200818) has the molecular formula C49H49Cl3F3N7O2 and a molecular weight of 931.33 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129200818
• Molecular Formula: C49H49Cl3F3N7O2
• Molecular Weight: 931.33 g/mol
• Exact Mass: 929.30
• IUPAC Name: 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1
• InChI: InChI=1S/C49H49Cl3F3N7O2/c50-36-7-1-5-34(24-36)46-35(6-3-18-57-46)26-59-48(16-20-56-21-17-48)47(63)58-19-4-22-60-30-41(33-11-13-39(14-12-33)64-49(53,54)55)40-23-32(10-15-45(40)60)27-61-28-38-25-37(61)29-62(38)31-42-43(51)8-2-9-44(42)52/h1-3,5-15,18,23-24,30,37-38,56,59H,4,16-17,19-22,25-29,31H2,(H,58,63)
• InChIKey: NNXHBAUTHYKKIS-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 86.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.33
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	3
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 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129200818) is 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1(NCc2cccnc2-c2cccc(Cl)c2)CCNCC1.

What is the InChIKey of 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is NNXHBAUTHYKKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49Cl3F3N7O2/c50-36-7-1-5-34(24-36)46-35(6-3-18-57-46)26-59-48(16-20-56-21-17-48)47(63)58-19-4-22-60-30-41(33-11-13-39(14-12-33)64-49(53,54)55)40-23-32(10-15-45(40)60)27-61-28-38-25-37(61)29-62(38)31-42-43(51)8-2-9-44(42)52/h1-3,5-15,18,23-24,30,37-38,56,59H,4,16-17,19-22,25-29,31H2,(H,58,63).

What are the key properties of 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 931.33 g/mol, XLogP of 10.11, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-chlorophenyl)-3-pyridinyl]methylamino]-N-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129200818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).