4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide

C51H51Cl4F3N6O4 — CID 129200825

About 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide

4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide (PubChem CID 129200825) has the molecular formula C51H51Cl4F3N6O4 and a molecular weight of 1010.81 g/mol. Its IUPAC name is 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide
• PubChem CID: 129200825
• Molecular Formula: C51H51Cl4F3N6O4
• Molecular Weight: 1010.81 g/mol
• Exact Mass: 1008.27
• IUPAC Name: 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide
• SMILES: COc1ccc(CN2CCNC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CC6CC5CN6Cc5c(Cl)cccc5Cl)ccc43)C2)cc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C51H51Cl4F3N6O4/c1-66-48-15-8-33(22-49(48)67-31-34-6-13-44(54)45(55)21-34)24-61-19-17-59-46(30-61)50(65)60-16-3-18-62-28-40(35-9-11-38(12-10-35)68-51(56,57)58)39-20-32(7-14-47(39)62)25-63-26-37-23-36(63)27-64(37)29-41-42(52)4-2-5-43(41)53/h2,4-15,20-22,28,36-37,46,59H,3,16-19,23-27,29-31H2,1H3,(H,60,65)
• InChIKey: PQMORPGIOALEFE-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.81
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
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 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide?

The IUPAC name of 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide (CID 129200825) is 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide.

What is the SMILES notation for 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide?

The canonical SMILES for 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide is COc1ccc(CN2CCNC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CC6CC5CN6Cc5c(Cl)cccc5Cl)ccc43)C2)cc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide?

The InChIKey is PQMORPGIOALEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51Cl4F3N6O4/c1-66-48-15-8-33(22-49(48)67-31-34-6-13-44(54)45(55)21-34)24-61-19-17-59-46(30-61)50(65)60-16-3-18-62-28-40(35-9-11-38(12-10-35)68-51(56,57)58)39-20-32(7-14-47(39)62)25-63-26-37-23-36(63)27-64(37)29-41-42(52)4-2-5-43(41)53/h2,4-15,20-22,28,36-37,46,59H,3,16-19,23-27,29-31H2,1H3,(H,60,65).

What are the key properties of 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide?

4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide has a molecular weight of 1010.81 g/mol, XLogP of 10.85, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]-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]piperazine-2-carboxamide is sourced from PubChem (CID 129200825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).