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

C26H32ClF2NO3 — CID 68952193

IUPAC5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3ccc(F)cc3)CC1)C2.Cl
InChIInChI=1S/C26H31F2NO3.ClH/c1-3-31-23-13-20-16-26(28,25(30)22(20)14-24(23)32-4-2)15-18-9-11-29(12-10-18)17-19-5-7-21(27)8-6-19;/h5-8,13-14,18H,3-4,9-12,15-17H2,1-2H3;1H
InChIKeyHHLGFFOZEBTYSA-UHFFFAOYSA-N
MW480.00 g/mol
LogP5.79
Rot. Bonds8

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

5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride (PubChem CID 68952193) has the molecular formula C26H32ClF2NO3 and a molecular weight of 480.00 g/mol. Its IUPAC name is 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride.

Molecular Properties

Compound Name5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
PubChem CID68952193
Molecular FormulaC26H32ClF2NO3
Molecular Weight480.00 g/mol
Exact Mass479.20
IUPAC Name5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3ccc(F)cc3)CC1)C2.Cl
InChIInChI=1S/C26H31F2NO3.ClH/c1-3-31-23-13-20-16-26(28,25(30)22(20)14-24(23)32-4-2)15-18-9-11-29(12-10-18)17-19-5-7-21(27)8-6-19;/h5-8,13-14,18H,3-4,9-12,15-17H2,1-2H3;1H
InChIKeyHHLGFFOZEBTYSA-UHFFFAOYSA-N
XLogP5.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride
CID 68950896
5,6-diethoxy-2-fluoro-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 68958404
2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 10204115
6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one
CID 142266489
2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one
CID 118301538
2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-3H-inden-1-one
CID 10149941
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354
5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 10173392
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 71013646
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935

Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
The IUPAC name of 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride (CID 68952193) is 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride.
What is the SMILES notation for 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
The canonical SMILES for 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride is CCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3ccc(F)cc3)CC1)C2.Cl.
What is the InChIKey of 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
The InChIKey is HHLGFFOZEBTYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO3.ClH/c1-3-31-23-13-20-16-26(28,25(30)22(20)14-24(23)32-4-2)15-18-9-11-29(12-10-18)17-19-5-7-21(27)8-6-19;/h5-8,13-14,18H,3-4,9-12,15-17H2,1-2H3;1H.
What are the key properties of 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride has a molecular weight of 480.00 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride is sourced from PubChem (CID 68952193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).