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

C36H39Cl2F3N4O3 — CID 69254330

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

2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride (PubChem CID 69254330) has the molecular formula C36H39Cl2F3N4O3 and a molecular weight of 703.63 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;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride
• PubChem CID: 69254330
• Molecular Formula: C36H39Cl2F3N4O3
• Molecular Weight: 703.63 g/mol
• Exact Mass: 702.24
• IUPAC Name: 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1
• InChI: InChI=1S/C36H38ClF3N4O3.ClH/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);1H
• InChIKey: NWEQXISVIILYOW-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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;hydrochloride?

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;hydrochloride (CID 69254330) is 2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride.

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;hydrochloride?

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;hydrochloride is Cl.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;hydrochloride?

The InChIKey is NWEQXISVIILYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF3N4O3.ClH/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);1H.

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;hydrochloride?

2-[4-[6-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride has a molecular weight of 703.63 g/mol, XLogP of 7.49, 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;hydrochloride is sourced from PubChem (CID 69254330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).