N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine

C57H77F9N12O5 — CID 123237823

About N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 123237823) has the molecular formula C57H77F9N12O5 and a molecular weight of 1181.30 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
• PubChem CID: 123237823
• Molecular Formula: C57H77F9N12O5
• Molecular Weight: 1181.30 g/mol
• Exact Mass: 1180.60
• IUPAC Name: N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine
• SMILES: CNCCN(C)Cc1cn(COCCCOc2ccc(-c3nn(COCCOc4ccc(-c5[nH]ncc5CN(C)CCNC)cc4C(F)(F)F)cc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1cc(OCCC(C)C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C57H77F9N12O5/c1-39(2)14-23-81-47-27-42(26-46(30-47)55(58,59)60)54-45(34-76(8)20-17-69-5)36-77(73-54)37-79-21-9-22-82-50-13-11-41(29-49(50)57(64,65)66)53-44(33-75(7)19-16-68-4)35-78(72-53)38-80-24-25-83-51-12-10-40(28-48(51)56(61,62)63)52-43(31-70-71-52)32-74(6)18-15-67-3/h10-13,26-31,35-36,39,67-69H,9,14-25,32-34,37-38H2,1-8H3,(H,70,71)
• InChIKey: ROLOJRJYOLSJNZ-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 156.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.30
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?

The IUPAC name of N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 123237823) is N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?

The canonical SMILES for N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn(COCCCOc2ccc(-c3nn(COCCOc4ccc(-c5[nH]ncc5CN(C)CCNC)cc4C(F)(F)F)cc3CN(C)CCNC)cc2C(F)(F)F)nc1-c1cc(OCCC(C)C)cc(C(F)(F)F)c1.

What is the InChIKey of N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?

The InChIKey is ROLOJRJYOLSJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H77F9N12O5/c1-39(2)14-23-81-47-27-42(26-46(30-47)55(58,59)60)54-45(34-76(8)20-17-69-5)36-77(73-54)37-79-21-9-22-82-50-13-11-41(29-49(50)57(64,65)66)53-44(33-75(7)19-16-68-4)35-78(72-53)38-80-24-25-83-51-12-10-40(28-48(51)56(61,62)63)52-43(31-70-71-52)32-74(6)18-15-67-3/h10-13,26-31,35-36,39,67-69H,9,14-25,32-34,37-38H2,1-8H3,(H,70,71).

What are the key properties of N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine?

N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1181.30 g/mol, XLogP of 9.73, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dimethyl-N'-[[3-[4-[3-[[3-[3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]propoxy]-3-(trifluoromethyl)phenyl]-1-[2-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenoxy]ethoxymethyl]pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 123237823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).