methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate

C37H40ClF3N4O3 — CID 69253888

IUPACmethyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C37H40ClF3N4O3/c1-47-35(46)27-43-20-22-45(23-21-43)33-17-9-18-34(42-33)48-24-10-19-44(25-30-15-8-16-32(36(30)38)37(39,40)41)26-31(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-9,11-18,31H,10,19-27H2,1H3
InChIKeyWWJRDSRFSWXWNW-UHFFFAOYSA-N
MW681.20 g/mol
LogP7.15
Rot. Bonds14

About methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate

methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate (PubChem CID 69253888) has the molecular formula C37H40ClF3N4O3 and a molecular weight of 681.20 g/mol. Its IUPAC name is methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate
PubChem CID69253888
Molecular FormulaC37H40ClF3N4O3
Molecular Weight681.20 g/mol
Exact Mass680.27
IUPAC Namemethyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C37H40ClF3N4O3/c1-47-35(46)27-43-20-22-45(23-21-43)33-17-9-18-34(42-33)48-24-10-19-44(25-30-15-8-16-32(36(30)38)37(39,40)41)26-31(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-9,11-18,31H,10,19-27H2,1H3
InChIKeyWWJRDSRFSWXWNW-UHFFFAOYSA-N
XLogP7.15
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.20
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate (CID 69253888) is methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate?
The InChIKey is WWJRDSRFSWXWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF3N4O3/c1-47-35(46)27-43-20-22-45(23-21-43)33-17-9-18-34(42-33)48-24-10-19-44(25-30-15-8-16-32(36(30)38)37(39,40)41)26-31(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-9,11-18,31H,10,19-27H2,1H3.
What are the key properties of methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate?
methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate has a molecular weight of 681.20 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetate is sourced from PubChem (CID 69253888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).