N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C57H77F9N12O4 — CID 123241962

IUPACN'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(CC(C)CCOc2ccc(-c3cn(CC(C)COc4ccc(-c5cn[nH]c5CN(C)CCNC)cc4C(F)(F)F)nc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1cc(OCCOC)cc(C(F)(F)F)c1
InChIInChI=1S/C57H77F9N12O4/c1-38(30-77-33-43(32-74(6)18-15-67-3)54(73-77)42-24-44(55(58,59)60)28-45(25-42)80-23-22-79-9)14-21-81-52-12-11-41(27-48(52)56(61,62)63)47-34-78(72-51(47)36-76(8)20-17-69-5)31-39(2)37-82-53-13-10-40(26-49(53)57(64,65)66)46-29-70-71-50(46)35-75(7)19-16-68-4/h10-13,24-29,33-34,38-39,67-69H,14-23,30-32,35-37H2,1-9H3,(H,70,71)
InChIKeyHNGWZGQFPQNHPY-UHFFFAOYSA-N
MW1165.30 g/mol
LogP9.66
Rot. Bonds33

About N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 123241962) has the molecular formula C57H77F9N12O4 and a molecular weight of 1165.30 g/mol. Its IUPAC name is N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID123241962
Molecular FormulaC57H77F9N12O4
Molecular Weight1165.30 g/mol
Exact Mass1164.60
IUPAC NameN'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn(CC(C)CCOc2ccc(-c3cn(CC(C)COc4ccc(-c5cn[nH]c5CN(C)CCNC)cc4C(F)(F)F)nc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1cc(OCCOC)cc(C(F)(F)F)c1
InChIInChI=1S/C57H77F9N12O4/c1-38(30-77-33-43(32-74(6)18-15-67-3)54(73-77)42-24-44(55(58,59)60)28-45(25-42)80-23-22-79-9)14-21-81-52-12-11-41(27-48(52)56(61,62)63)47-34-78(72-51(47)36-76(8)20-17-69-5)31-39(2)37-82-53-13-10-40(26-49(53)57(64,65)66)46-29-70-71-50(46)35-75(7)19-16-68-4/h10-13,24-29,33-34,38-39,67-69H,14-23,30-32,35-37H2,1-9H3,(H,70,71)
InChIKeyHNGWZGQFPQNHPY-UHFFFAOYSA-N
XLogP9.66
TPSA147.05 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.30
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 123241962) is N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cn(CC(C)CCOc2ccc(-c3cn(CC(C)COc4ccc(-c5cn[nH]c5CN(C)CCNC)cc4C(F)(F)F)nc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1cc(OCCOC)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is HNGWZGQFPQNHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H77F9N12O4/c1-38(30-77-33-43(32-74(6)18-15-67-3)54(73-77)42-24-44(55(58,59)60)28-45(25-42)80-23-22-79-9)14-21-81-52-12-11-41(27-48(52)56(61,62)63)47-34-78(72-51(47)36-76(8)20-17-69-5)31-39(2)37-82-53-13-10-40(26-49(53)57(64,65)66)46-29-70-71-50(46)35-75(7)19-16-68-4/h10-13,24-29,33-34,38-39,67-69H,14-23,30-32,35-37H2,1-9H3,(H,70,71).
What are the key properties of N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 1165.30 g/mol, XLogP of 9.66, 33 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1-[2-methyl-4-[4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1-[2-methyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]propyl]pyrazol-4-yl]-2-(trifluoromethyl)phenoxy]butyl]pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 123241962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).