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

C36H38ClF3N4O3 — CID 10290234

IUPAC2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C36H38ClF3N4O3/c37-35-29(14-7-15-31(35)36(38,39)40)24-43(25-30(27-10-3-1-4-11-27)28-12-5-2-6-13-28)18-9-23-47-33-17-8-16-32(41-33)44-21-19-42(20-22-44)26-34(45)46/h1-8,10-17,30H,9,18-26H2,(H,45,46)
InChIKeyJMLUEQZWZFLTBS-UHFFFAOYSA-N
MW667.17 g/mol
LogP7.06
Rot. Bonds14

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

2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 10290234) has the molecular formula C36H38ClF3N4O3 and a molecular weight of 667.17 g/mol. Its IUPAC name is 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID10290234
Molecular FormulaC36H38ClF3N4O3
Molecular Weight667.17 g/mol
Exact Mass666.26
IUPAC Name2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1
InChIInChI=1S/C36H38ClF3N4O3/c37-35-29(14-7-15-31(35)36(38,39)40)24-43(25-30(27-10-3-1-4-11-27)28-12-5-2-6-13-28)18-9-23-47-33-17-8-16-32(41-33)44-21-19-42(20-22-44)26-34(45)46/h1-8,10-17,30H,9,18-26H2,(H,45,46)
InChIKeyJMLUEQZWZFLTBS-UHFFFAOYSA-N
XLogP7.06
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.17
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 10290234) is 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is JMLUEQZWZFLTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF3N4O3/c37-35-29(14-7-15-31(35)36(38,39)40)24-43(25-30(27-10-3-1-4-11-27)28-12-5-2-6-13-28)18-9-23-47-33-17-8-16-32(41-33)44-21-19-42(20-22-44)26-34(45)46/h1-8,10-17,30H,9,18-26H2,(H,45,46).
What are the key properties of 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 667.17 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 10290234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).