2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride

C26H31ClF3NO3 — CID 68950896

IUPAC2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3cc(F)cc(F)c3)CC1)C2.Cl
InChIInChI=1S/C26H30F3NO3.ClH/c1-3-32-23-11-19-15-26(29,25(31)22(19)13-24(23)33-4-2)14-17-5-7-30(8-6-17)16-18-9-20(27)12-21(28)10-18;/h9-13,17H,3-8,14-16H2,1-2H3;1H
InChIKeyJIKMAXYJQLDARQ-UHFFFAOYSA-N
MW497.99 g/mol
LogP5.93
Rot. Bonds8

About 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride

2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride (PubChem CID 68950896) has the molecular formula C26H31ClF3NO3 and a molecular weight of 497.99 g/mol. Its IUPAC name is 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride
PubChem CID68950896
Molecular FormulaC26H31ClF3NO3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3cc(F)cc(F)c3)CC1)C2.Cl
InChIInChI=1S/C26H30F3NO3.ClH/c1-3-32-23-11-19-15-26(29,25(31)22(19)13-24(23)33-4-2)14-17-5-7-30(8-6-17)16-18-9-20(27)12-21(28)10-18;/h9-13,17H,3-8,14-16H2,1-2H3;1H
InChIKeyJIKMAXYJQLDARQ-UHFFFAOYSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride 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 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride?
The IUPAC name of 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride (CID 68950896) is 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride is CCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3cc(F)cc(F)c3)CC1)C2.Cl.
What is the InChIKey of 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride?
The InChIKey is JIKMAXYJQLDARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO3.ClH/c1-3-32-23-11-19-15-26(29,25(31)22(19)13-24(23)33-4-2)14-17-5-7-30(8-6-17)16-18-9-20(27)12-21(28)10-18;/h9-13,17H,3-8,14-16H2,1-2H3;1H.
What are the key properties of 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride?
2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride has a molecular weight of 497.99 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride is sourced from PubChem (CID 68950896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).