2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

C27H34Cl2F3N7O3 — CID 140561315

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561315) has the molecular formula C27H34Cl2F3N7O3 and a molecular weight of 632.52 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
• PubChem CID: 140561315
• Molecular Formula: C27H34Cl2F3N7O3
• Molecular Weight: 632.52 g/mol
• Exact Mass: 631.21
• IUPAC Name: 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
• SMILES: CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2noc(C(F)(F)F)n2)ccc1C.Cl.Cl
• InChI: InChI=1S/C27H32F3N7O3.2ClH/c1-4-31-11-12-32-23(38)16-36(17-24(39)35(3)37-14-20-7-5-6-8-21(20)15-37)22-13-19(10-9-18(22)2)25-33-26(40-34-25)27(28,29)30;;/h5-10,13,31H,4,11-12,14-17H2,1-3H3,(H,32,38);2*1H
• InChIKey: LBUFKKJVDAKOOA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.52
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?

The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (CID 140561315) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.

What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?

The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2noc(C(F)(F)F)n2)ccc1C.Cl.Cl.

What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?

The InChIKey is LBUFKKJVDAKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3.2ClH/c1-4-31-11-12-32-23(38)16-36(17-24(39)35(3)37-14-20-7-5-6-8-21(20)15-37)22-13-19(10-9-18(22)2)25-33-26(40-34-25)27(28,29)30;;/h5-10,13,31H,4,11-12,14-17H2,1-3H3,(H,32,38);2*1H.

What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 632.52 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).