N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide

C33H33F3N4O4 — CID 166025943

About N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide

N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 166025943) has the molecular formula C33H33F3N4O4 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide
• PubChem CID: 166025943
• Molecular Formula: C33H33F3N4O4
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.25
• IUPAC Name: N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide
• SMILES: C#CCCC1(CCNc2ccc(CN(CCC(c3ccc4c(c3)OCO4)c3ccccc3OC)C(=O)C(F)(F)F)cc2)N=N1
• InChI: InChI=1S/C33H33F3N4O4/c1-3-4-16-32(38-39-32)17-18-37-25-12-9-23(10-13-25)21-40(31(41)33(34,35)36)19-15-26(27-7-5-6-8-28(27)42-2)24-11-14-29-30(20-24)44-22-43-29/h1,5-14,20,26,37H,4,15-19,21-22H2,2H3
• InChIKey: WUKTUITZGUDQMR-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 166025943) is N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide is C#CCCC1(CCNc2ccc(CN(CCC(c3ccc4c(c3)OCO4)c3ccccc3OC)C(=O)C(F)(F)F)cc2)N=N1.

What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide?

The InChIKey is WUKTUITZGUDQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4/c1-3-4-16-32(38-39-32)17-18-37-25-12-9-23(10-13-25)21-40(31(41)33(34,35)36)19-15-26(27-7-5-6-8-28(27)42-2)24-11-14-29-30(20-24)44-22-43-29/h1,5-14,20,26,37H,4,15-19,21-22H2,2H3.

What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide?

N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 606.65 g/mol, XLogP of 6.91, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166025943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).