1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid

C33H37ClF3NO6 — CID 166471396

About 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid

1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid (PubChem CID 166471396) has the molecular formula C33H37ClF3NO6 and a molecular weight of 636.11 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid.

Molecular Properties

• Compound Name: 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid
• PubChem CID: 166471396
• Molecular Formula: C33H37ClF3NO6
• Molecular Weight: 636.11 g/mol
• Exact Mass: 635.23
• IUPAC Name: 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid
• SMILES: Cc1c(COc2cc(OCCCC(F)(F)F)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO
• InChI: InChI=1S/C32H35ClF3NO4.CH2O2/c1-22-24(7-5-8-26(22)23-9-10-28-31(18-23)40-16-15-39-28)21-41-30-19-29(38-14-6-11-32(34,35)36)25(17-27(30)33)20-37-12-3-2-4-13-37;2-1-3/h5,7-10,17-19H,2-4,6,11-16,20-21H2,1H3;1H,(H,2,3)
• InChIKey: XTHAXWIANQKAEP-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.11
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid?

The IUPAC name of 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid (CID 166471396) is 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid.

What is the SMILES notation for 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid?

The canonical SMILES for 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid is Cc1c(COc2cc(OCCCC(F)(F)F)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO.

What is the InChIKey of 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid?

The InChIKey is XTHAXWIANQKAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3NO4.CH2O2/c1-22-24(7-5-8-26(22)23-9-10-28-31(18-23)40-16-15-39-28)21-41-30-19-29(38-14-6-11-32(34,35)36)25(17-27(30)33)20-37-12-3-2-4-13-37;2-1-3/h5,7-10,17-19H,2-4,6,11-16,20-21H2,1H3;1H,(H,2,3).

What are the key properties of 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid?

1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid has a molecular weight of 636.11 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid is sourced from PubChem (CID 166471396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).