tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate

C39H44ClF3N4O3 — CID 69253209

IUPACtert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C39H44ClF3N4O3/c1-38(2,3)50-37(48)47-24-22-46(23-25-47)34-19-11-20-35(44-34)49-26-12-21-45(27-31-17-10-18-33(36(31)40)39(41,42)43)28-32(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-20,32H,12,21-28H2,1-3H3
InChIKeyQRRXVBNBUDOTIE-UHFFFAOYSA-N
MW709.25 g/mol
LogP8.91
Rot. Bonds12

About tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 69253209) has the molecular formula C39H44ClF3N4O3 and a molecular weight of 709.25 g/mol. Its IUPAC name is tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID69253209
Molecular FormulaC39H44ClF3N4O3
Molecular Weight709.25 g/mol
Exact Mass708.31
IUPAC Nametert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C39H44ClF3N4O3/c1-38(2,3)50-37(48)47-24-22-46(23-25-47)34-19-11-20-35(44-34)49-26-12-21-45(27-31-17-10-18-33(36(31)40)39(41,42)43)28-32(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-20,32H,12,21-28H2,1-3H3
InChIKeyQRRXVBNBUDOTIE-UHFFFAOYSA-N
XLogP8.91
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.25
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate (CID 69253209) is tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QRRXVBNBUDOTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClF3N4O3/c1-38(2,3)50-37(48)47-24-22-46(23-25-47)34-19-11-20-35(44-34)49-26-12-21-45(27-31-17-10-18-33(36(31)40)39(41,42)43)28-32(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-11,13-20,32H,12,21-28H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 709.25 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 69253209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).