1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone

C21H24FNO — CID 59028253

IUPAC1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone
SMILESC[C@@H]1CN(Cc2ccccc2)CC[C@H]1C(=O)Cc1ccccc1F
InChIInChI=1S/C21H24FNO/c1-16-14-23(15-17-7-3-2-4-8-17)12-11-19(16)21(24)13-18-9-5-6-10-20(18)22/h2-10,16,19H,11-15H2,1H3/t16-,19-/m1/s1
InChIKeyDTOGOBWIQLCJNH-VQIMIIECSA-N
MW325.43 g/mol
LogP4.10
Rot. Bonds5

About 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone

1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 59028253) has the molecular formula C21H24FNO and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone
PubChem CID59028253
Molecular FormulaC21H24FNO
Molecular Weight325.43 g/mol
Exact Mass325.18
IUPAC Name1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone
SMILESC[C@@H]1CN(Cc2ccccc2)CC[C@H]1C(=O)Cc1ccccc1F
InChIInChI=1S/C21H24FNO/c1-16-14-23(15-17-7-3-2-4-8-17)12-11-19(16)21(24)13-18-9-5-6-10-20(18)22/h2-10,16,19H,11-15H2,1H3/t16-,19-/m1/s1
InChIKeyDTOGOBWIQLCJNH-VQIMIIECSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone
CID 67047291
1-benzyl-3-[(2-fluorophenyl)methyl]pyrrolidine
CID 10614560
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-fluorophenyl)ethanone
CID 22248253
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 114278671
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
3-(4-benzylpiperazin-1-yl)-N'-[2-(2-fluorophenyl)acetyl]propanehydrazide
CID 4869354
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone (CID 59028253) is 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone is C[C@@H]1CN(Cc2ccccc2)CC[C@H]1C(=O)Cc1ccccc1F.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is DTOGOBWIQLCJNH-VQIMIIECSA-N. The full InChI is InChI=1S/C21H24FNO/c1-16-14-23(15-17-7-3-2-4-8-17)12-11-19(16)21(24)13-18-9-5-6-10-20(18)22/h2-10,16,19H,11-15H2,1H3/t16-,19-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone?
1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 325.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 59028253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).