N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid

C37H46ClF3N4O7S2 — CID 86598286

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid
SMILESCN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C35H38ClF3N4O.2CH4O3S/c1-41-20-22-43(23-21-41)32-17-9-18-33(40-32)44-24-10-19-42(25-29-15-8-16-31(34(29)36)35(37,38)39)26-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28;2*1-5(2,3)4/h2-9,11-18,30H,10,19-26H2,1H3;2*1H3,(H,2,3,4)
InChIKeyQUYZERLBCHVEES-UHFFFAOYSA-N
MW815.38 g/mol
LogP6.62
Rot. Bonds12

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid (PubChem CID 86598286) has the molecular formula C37H46ClF3N4O7S2 and a molecular weight of 815.38 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid
PubChem CID86598286
Molecular FormulaC37H46ClF3N4O7S2
Molecular Weight815.38 g/mol
Exact Mass814.24
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid
SMILESCN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C35H38ClF3N4O.2CH4O3S/c1-41-20-22-43(23-21-41)32-17-9-18-33(40-32)44-24-10-19-42(25-29-15-8-16-31(34(29)36)35(37,38)39)26-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28;2*1-5(2,3)4/h2-9,11-18,30H,10,19-26H2,1H3;2*1H3,(H,2,3,4)
InChIKeyQUYZERLBCHVEES-UHFFFAOYSA-N
XLogP6.62
TPSA140.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.38
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid (CID 86598286) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid is CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid?
The InChIKey is QUYZERLBCHVEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N4O.2CH4O3S/c1-41-20-22-43(23-21-41)32-17-9-18-33(40-32)44-24-10-19-42(25-29-15-8-16-31(34(29)36)35(37,38)39)26-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28;2*1-5(2,3)4/h2-9,11-18,30H,10,19-26H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid has a molecular weight of 815.38 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine;methanesulfonic acid is sourced from PubChem (CID 86598286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).