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

C₄₅H₄₈Cl₂F₃N₅O₄ — CID 159628897

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

1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (PubChem CID 159628897) has the molecular formula C₄₅H₄₈Cl₂F₃N₅O₄ and a molecular weight of 850.81 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-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-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• PubChem CID: 159628897
• Molecular Formula: C₄₅H₄₈Cl₂F₃N₅O₄
• Molecular Weight: 850.81 g/mol
• Exact Mass: 849.30
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• SMILES: O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3c(c2)OCO3)CCNCC1
• InChI: InChI=1S/C45H48Cl2F3N5O4/c46-38-4-3-5-39(47)37(38)28-54-22-20-53(21-23-54)27-32-7-13-40-35(24-32)36(33-9-11-34(12-10-33)59-45(48,49)50)29-55(40)19-2-1-6-43(56)44(15-17-51-18-16-44)52-26-31-8-14-41-42(25-31)58-30-57-41/h3-5,7-14,24-25,29,51-52H,1-2,6,15-23,26-28,30H2
• InChIKey: MOWBRKHFTQBTRC-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 80.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.81
LogP ≤ 5	9.21
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 1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-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-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (CID 159628897) is 1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-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-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-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-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-yl]-5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3c(c2)OCO3)CCNCC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-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 MOWBRKHFTQBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48Cl2F3N5O4/c46-38-4-3-5-39(47)37(38)28-54-22-20-53(21-23-54)27-32-7-13-40-35(24-32)36(33-9-11-34(12-10-33)59-45(48,49)50)29-55(40)19-2-1-6-43(56)44(15-17-51-18-16-44)52-26-31-8-14-41-42(25-31)58-30-57-41/h3-5,7-14,24-25,29,51-52H,1-2,6,15-23,26-28,30H2.

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

1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-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 850.81 g/mol, XLogP of 9.21, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-4-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 159628897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159628897 — identifiers, structure, computed properties (public domain)

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