N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C37H50F6N8O4 — CID 123221983

About N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 123221983) has the molecular formula C37H50F6N8O4 and a molecular weight of 784.85 g/mol. Its IUPAC name is N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 123221983
• Molecular Formula: C37H50F6N8O4
• Molecular Weight: 784.85 g/mol
• Exact Mass: 784.39
• IUPAC Name: N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1nn(COCCOc2ccc(-c3cn[nH]c3CN(C)CCNC)cc2C(F)(F)F)cc1-c1ccc(OCCCOC)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H50F6N8O4/c1-44-11-13-49(3)23-32-28(21-46-47-32)26-7-9-35(30(19-26)36(38,39)40)55-18-17-53-25-51-22-29(33(48-51)24-50(4)14-12-45-2)27-8-10-34(54-16-6-15-52-5)31(20-27)37(41,42)43/h7-10,19-22,44-45H,6,11-18,23-25H2,1-5H3,(H,46,47)
• InChIKey: IFJQDUXJSFIGLV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.85
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 123221983) is N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1nn(COCCOc2ccc(-c3cn[nH]c3CN(C)CCNC)cc2C(F)(F)F)cc1-c1ccc(OCCCOC)c(C(F)(F)F)c1.

What is the InChIKey of N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

The InChIKey is IFJQDUXJSFIGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F6N8O4/c1-44-11-13-49(3)23-32-28(21-46-47-32)26-7-9-35(30(19-26)36(38,39)40)55-18-17-53-25-51-22-29(33(48-51)24-50(4)14-12-45-2)27-8-10-34(54-16-6-15-52-5)31(20-27)37(41,42)43/h7-10,19-22,44-45H,6,11-18,23-25H2,1-5H3,(H,46,47).

What are the key properties of N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine?

N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 784.85 g/mol, XLogP of 5.75, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 123221983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).