2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one

C24H28FNO3 — CID 67729314

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one
SMILESO=C1c2cc(CO)c(CO)cc2CC1(F)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28FNO3/c25-24(13-19-10-20(15-27)21(16-28)11-22(19)23(24)29)12-17-6-8-26(9-7-17)14-18-4-2-1-3-5-18/h1-5,10-11,17,27-28H,6-9,12-16H2
InChIKeyCVVBQXUMIRVPGH-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.42
Rot. Bonds6

About 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one

2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one (PubChem CID 67729314) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one
PubChem CID67729314
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one
SMILESO=C1c2cc(CO)c(CO)cc2CC1(F)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H28FNO3/c25-24(13-19-10-20(15-27)21(16-28)11-22(19)23(24)29)12-17-6-8-26(9-7-17)14-18-4-2-1-3-5-18/h1-5,10-11,17,27-28H,6-9,12-16H2
InChIKeyCVVBQXUMIRVPGH-UHFFFAOYSA-N
XLogP3.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one (CID 67729314) is 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one is O=C1c2cc(CO)c(CO)cc2CC1(F)CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one?
The InChIKey is CVVBQXUMIRVPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c25-24(13-19-10-20(15-27)21(16-28)11-22(19)23(24)29)12-17-6-8-26(9-7-17)14-18-4-2-1-3-5-18/h1-5,10-11,17,27-28H,6-9,12-16H2.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one?
2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one has a molecular weight of 397.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-5,6-bis(hydroxymethyl)-3H-inden-1-one is sourced from PubChem (CID 67729314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).