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

C32H28F6N2O5 — CID 11331121

IUPAC4-[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
InChIInChI=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
InChIKeyJGJHGROMODJGSK-UHFFFAOYSA-N
MW634.57 g/mol
LogP7.84
Rot. Bonds9

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 Name4-[bis[4-(trifluoromethoxy)phenyl]methyl]-1-oxido-1-[(4-pyridin-2-yloxyphenyl)methyl]piperidin-1-ium-4-ol
PubChem CID11331121
Molecular FormulaC32H28F6N2O5
Molecular Weight634.57 g/mol
Exact Mass634.19
IUPAC Name4-[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
InChIInChI=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
InChIKeyJGJHGROMODJGSK-UHFFFAOYSA-N
XLogP7.84
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).