N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C52H53Cl4F3N6O3 — CID 145323467

About N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 145323467) has the molecular formula C52H53Cl4F3N6O3 and a molecular weight of 1008.84 g/mol. Its IUPAC name is N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• PubChem CID: 145323467
• Molecular Formula: C52H53Cl4F3N6O3
• Molecular Weight: 1008.84 g/mol
• Exact Mass: 1006.29
• IUPAC Name: N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• SMILES: C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CN(Cc2ccc(OC)c(OCc3ccc(Cl)c(Cl)c3)c2)CCN1
• InChI: InChI=1S/C52H53Cl4F3N6O3/c1-33(48-31-62(20-18-61-48)25-35-9-16-50(66-2)51(23-35)67-32-36-7-14-46(55)47(56)22-36)60-17-4-19-63-29-42(37-10-12-40(13-11-37)68-52(57,58)59)41-21-34(8-15-49(41)63)26-64-27-39-24-38(64)28-65(39)30-43-44(53)5-3-6-45(43)54/h3,5-16,21-23,29,38-39,48,60-61H,1,4,17-20,24-28,30-32H2,2H3
• InChIKey: HOLXUWNNIVPANP-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.84
LogP ≤ 5	11.83
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 N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The IUPAC name of N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 145323467) is N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

What is the SMILES notation for N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The canonical SMILES for N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CN(Cc2ccc(OC)c(OCc3ccc(Cl)c(Cl)c3)c2)CCN1.

What is the InChIKey of N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The InChIKey is HOLXUWNNIVPANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53Cl4F3N6O3/c1-33(48-31-62(20-18-61-48)25-35-9-16-50(66-2)51(23-35)67-32-36-7-14-46(55)47(56)22-36)60-17-4-19-63-29-42(37-10-12-40(13-11-37)68-52(57,58)59)41-21-34(8-15-49(41)63)26-64-27-39-24-38(64)28-65(39)30-43-44(53)5-3-6-45(43)54/h3,5-16,21-23,29,38-39,48,60-61H,1,4,17-20,24-28,30-32H2,2H3.

What are the key properties of N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 1008.84 g/mol, XLogP of 11.83, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]-3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 145323467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).