N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid

C₂₉H₃₀F₃N₃O₅ — CID 11341939

About N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11341939) has the molecular formula C₂₉H₃₀F₃N₃O₅ and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11341939
• Molecular Formula: C₂₉H₃₀F₃N₃O₅
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N3O3.C2HF3O2/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25;3-2(4,5)1(6)7/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31);(H,6,7)
• InChIKey: VMVNJABBHRGRLO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 11341939) is N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid is CC1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VMVNJABBHRGRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.C2HF3O2/c1-19-16-30(11-10-28-19)17-21-5-3-7-23(13-21)22-6-2-4-20(12-22)15-29-27(31)24-8-9-25-26(14-24)33-18-32-25;3-2(4,5)1(6)7/h2-9,12-14,19,28H,10-11,15-18H2,1H3,(H,29,31);(H,6,7).

What are the key properties of N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11341939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11341939 — identifiers, structure, computed properties (public domain)

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