1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one

C17H24FNO3S — CID 84585639

IUPAC1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
SMILESCC(CS(C)(=O)=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FNO3S/c1-13(12-23(2,21)22)17(20)19-9-7-15(8-10-19)11-14-3-5-16(18)6-4-14/h3-6,13,15H,7-12H2,1-2H3
InChIKeyQIEYWMUYTFVJQE-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one (PubChem CID 84585639) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
PubChem CID84585639
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
SMILESCC(CS(C)(=O)=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FNO3S/c1-13(12-23(2,21)22)17(20)19-9-7-15(8-10-19)11-14-3-5-16(18)6-4-14/h3-6,13,15H,7-12H2,1-2H3
InChIKeyQIEYWMUYTFVJQE-UHFFFAOYSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170
methyl N-[(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97187729
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 135387493
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N,2-dioxoacetamide
CID 167457452
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one (CID 84585639) is 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one is CC(CS(C)(=O)=O)C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
The InChIKey is QIEYWMUYTFVJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-13(12-23(2,21)22)17(20)19-9-7-15(8-10-19)11-14-3-5-16(18)6-4-14/h3-6,13,15H,7-12H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one?
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one has a molecular weight of 341.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 84585639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).