1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone

C24H30FNO3 — CID 155504765

IUPAC1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C24H30FNO3/c1-16-10-17(2)21(18(3)11-16)12-23(29)26-9-8-22(28)24(14-26,15-27)13-19-4-6-20(25)7-5-19/h4-7,10-11,22,27-28H,8-9,12-15H2,1-3H3/t22-,24-/m0/s1
InChIKeyBCFYREDQGHGXGH-UPVQGACJSA-N
MW399.51 g/mol
LogP3.11
Rot. Bonds5

About 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone

1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone (PubChem CID 155504765) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
PubChem CID155504765
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C24H30FNO3/c1-16-10-17(2)21(18(3)11-16)12-23(29)26-9-8-22(28)24(14-26,15-27)13-19-4-6-20(25)7-5-19/h4-7,10-11,22,27-28H,8-9,12-15H2,1-3H3/t22-,24-/m0/s1
InChIKeyBCFYREDQGHGXGH-UPVQGACJSA-N
XLogP3.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone (CID 155504765) is 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)c(C)c1.
What is the InChIKey of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is BCFYREDQGHGXGH-UPVQGACJSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-16-10-17(2)21(18(3)11-16)12-23(29)26-9-8-22(28)24(14-26,15-27)13-19-4-6-20(25)7-5-19/h4-7,10-11,22,27-28H,8-9,12-15H2,1-3H3/t22-,24-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 399.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 155504765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).