1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one

C51H52Cl4F3N5O4 — CID 157094427

About 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one

1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (PubChem CID 157094427) has the molecular formula C51H52Cl4F3N5O4 and a molecular weight of 997.81 g/mol. Its IUPAC name is 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• PubChem CID: 157094427
• Molecular Formula: C51H52Cl4F3N5O4
• Molecular Weight: 997.81 g/mol
• Exact Mass: 995.27
• IUPAC Name: 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• SMILES: COc1ccc(CN2CCNC(C(=O)CCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)C2)cc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C51H52Cl4F3N5O4/c1-65-49-17-10-35(27-50(49)66-33-36-8-15-44(54)45(55)26-36)29-62-20-18-59-46(32-62)48(64)7-2-3-19-63-31-40(37-11-13-38(14-12-37)67-51(56,57)58)39-25-34(9-16-47(39)63)28-60-21-23-61(24-22-60)30-41-42(52)5-4-6-43(41)53/h4-6,8-17,25-27,31,46,59H,2-3,7,18-24,28-30,32-33H2,1H3
• InChIKey: AFASLLZUZUJKHD-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.81
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	1
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 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one?

The IUPAC name of 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (CID 157094427) is 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one.

What is the SMILES notation for 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one?

The canonical SMILES for 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is COc1ccc(CN2CCNC(C(=O)CCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6c(Cl)cccc6Cl)CC5)ccc43)C2)cc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one?

The InChIKey is AFASLLZUZUJKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52Cl4F3N5O4/c1-65-49-17-10-35(27-50(49)66-33-36-8-15-44(54)45(55)26-36)29-62-20-18-59-46(32-62)48(64)7-2-3-19-63-31-40(37-11-13-38(14-12-37)67-51(56,57)58)39-25-34(9-16-47(39)63)28-60-21-23-61(24-22-60)30-41-42(52)5-4-6-43(41)53/h4-6,8-17,25-27,31,46,59H,2-3,7,18-24,28-30,32-33H2,1H3.

What are the key properties of 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one?

1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one has a molecular weight of 997.81 g/mol, XLogP of 11.94, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is sourced from PubChem (CID 157094427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).