[4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate

C21H25F3NO5S+ — CID 57042652

IUPAC[4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESCOc1cccc(C2C[N+](C)(OS(=O)(=O)C(F)(F)F)CC(c3ccccc3)C2OC)c1
InChIInChI=1S/C21H25F3NO5S/c1-25(30-31(26,27)21(22,23)24)13-18(15-8-5-4-6-9-15)20(29-3)19(14-25)16-10-7-11-17(12-16)28-2/h4-12,18-20H,13-14H2,1-3H3/q+1
InChIKeyLEXDNFJITJOHPC-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.82
Rot. Bonds6

About [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate

[4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate (PubChem CID 57042652) has the molecular formula C21H25F3NO5S+ and a molecular weight of 460.49 g/mol. Its IUPAC name is [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
PubChem CID57042652
Molecular FormulaC21H25F3NO5S+
Molecular Weight460.49 g/mol
Exact Mass460.14
IUPAC Name[4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate
SMILESCOc1cccc(C2C[N+](C)(OS(=O)(=O)C(F)(F)F)CC(c3ccccc3)C2OC)c1
InChIInChI=1S/C21H25F3NO5S/c1-25(30-31(26,27)21(22,23)24)13-18(15-8-5-4-6-9-15)20(29-3)19(14-25)16-10-7-11-17(12-16)28-2/h4-12,18-20H,13-14H2,1-3H3/q+1
InChIKeyLEXDNFJITJOHPC-UHFFFAOYSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate (CID 57042652) is [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate is COc1cccc(C2C[N+](C)(OS(=O)(=O)C(F)(F)F)CC(c3ccccc3)C2OC)c1.
What is the InChIKey of [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is LEXDNFJITJOHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3NO5S/c1-25(30-31(26,27)21(22,23)24)13-18(15-8-5-4-6-9-15)20(29-3)19(14-25)16-10-7-11-17(12-16)28-2/h4-12,18-20H,13-14H2,1-3H3/q+1.
What are the key properties of [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate?
[4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 460.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(3-methoxyphenyl)-1-methyl-5-phenylpiperidin-1-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57042652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).