4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol

C32H28F6N2O5 — CID 11331121

About 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol

4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol (PubChem CID 11331121) has the molecular formula C32H28F6N2O5 and a molecular weight of 634.57 g/mol. Its IUPAC name is 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol.

Molecular Properties

• Compound Name: 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol
• PubChem CID: 11331121
• Molecular Formula: C32H28F6N2O5
• Molecular Weight: 634.57 g/mol
• Exact Mass: 634.19
• IUPAC Name: 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol
• SMILES: [O-][N+]1(Cc2ccc(Oc3ccccn3)cc2)CCC(O)(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C32H28F6N2O5/c33-31(34,35)44-26-12-6-23(7-13-26)29(24-8-14-27(15-9-24)45-32(36,37)38)30(41)16-19-40(42,20-17-30)21-22-4-10-25(11-5-22)43-28-3-1-2-18-39-28/h1-15,18,29,41H,16-17,19-21H2
• InChIKey: JGJHGROMODJGSK-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 83.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.57
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol?

The IUPAC name of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol (CID 11331121) is 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol.

What is the SMILES notation for 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol?

The canonical SMILES for 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol is [O-][N+]1(Cc2ccc(Oc3ccccn3)cc2)CCC(O)(C(c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol?

The InChIKey is JGJHGROMODJGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N2O5/c33-31(34,35)44-26-12-6-23(7-13-26)29(24-8-14-27(15-9-24)45-32(36,37)38)30(41)16-19-40(42,20-17-30)21-22-4-10-25(11-5-22)43-28-3-1-2-18-39-28/h1-15,18,29,41H,16-17,19-21H2.

What are the key properties of 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol?

4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol has a molecular weight of 634.57 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 11331121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).