acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride

C27H28ClF6N2O3+ — CID 19419209

About acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride

acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride (PubChem CID 19419209) has the molecular formula C27H28ClF6N2O3+ and a molecular weight of 577.97 g/mol. Its IUPAC name is acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride.

Molecular Properties

• Compound Name: acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride
• PubChem CID: 19419209
• Molecular Formula: C27H28ClF6N2O3+
• Molecular Weight: 577.97 g/mol
• Exact Mass: 577.17
• IUPAC Name: acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride
• SMILES: CC(=O)[N+](C)(COC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)Cc1cccnc1.Cl
• InChI: InChI=1S/C27H27F6N2O3.ClH/c1-19(36)35(2,15-20-7-6-10-34-14-20)18-38-25(22-8-4-3-5-9-22)17-37-16-21-11-23(26(28,29)30)13-24(12-21)27(31,32)33;/h3-14,25H,15-18H2,1-2H3;1H/q+1
• InChIKey: QPFXZUUPWXAELJ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.97
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride?

The IUPAC name of acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride (CID 19419209) is acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride.

What is the SMILES notation for acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride?

The canonical SMILES for acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride is CC(=O)[N+](C)(COC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)Cc1cccnc1.Cl.

What is the InChIKey of acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride?

The InChIKey is QPFXZUUPWXAELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N2O3.ClH/c1-19(36)35(2,15-20-7-6-10-34-14-20)18-38-25(22-8-4-3-5-9-22)17-37-16-21-11-23(26(28,29)30)13-24(12-21)27(31,32)33;/h3-14,25H,15-18H2,1-2H3;1H/q+1;.

What are the key properties of acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride?

acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride has a molecular weight of 577.97 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethoxy]methyl]-methyl-(pyridin-3-ylmethyl)azanium;hydrochloride is sourced from PubChem (CID 19419209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).