methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid

C31H34F3NO6 — CID 53300849

About methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 53300849) has the molecular formula C31H34F3NO6 and a molecular weight of 573.61 g/mol. Its IUPAC name is methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 53300849
• Molecular Formula: C31H34F3NO6
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.23
• IUPAC Name: methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33NO4.C2HF3O2/c1-33-28(31)23-10-8-15-27(22-23)34-21-9-18-30-19-16-26(17-20-30)29(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25;3-2(4,5)1(6)7/h2-8,10-15,22,26,32H,9,16-21H2,1H3;(H,6,7)
• InChIKey: GBMDZBLQQMBRTB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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 methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid (CID 53300849) is methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is GBMDZBLQQMBRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4.C2HF3O2/c1-33-28(31)23-10-8-15-27(22-23)34-21-9-18-30-19-16-26(17-20-30)29(32,24-11-4-2-5-12-24)25-13-6-3-7-14-25;3-2(4,5)1(6)7/h2-8,10-15,22,26,32H,9,16-21H2,1H3;(H,6,7).

What are the key properties of methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid?

methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 573.61 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).