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

C16H22FNO3S — CID 95301170

IUPAC(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESC[C@@H](C(=O)N1CCC(Cc2ccc(F)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C16H22FNO3S/c1-12(22(2,20)21)16(19)18-9-7-14(8-10-18)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyBFNLPOHZWLRHBI-LBPRGKRZSA-N
MW327.42 g/mol
LogP2.04
Rot. Bonds4

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

(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 95301170) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID95301170
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESC[C@@H](C(=O)N1CCC(Cc2ccc(F)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C16H22FNO3S/c1-12(22(2,20)21)16(19)18-9-7-14(8-10-18)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyBFNLPOHZWLRHBI-LBPRGKRZSA-N
XLogP2.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 84585639
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
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 47039161
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)methanesulfonamide
CID 1143321
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N,2-dioxoacetamide
CID 167457452
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl acetate
CID 174459839
1-(4-hydroxypiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 115582876

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one (CID 95301170) is (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one is C[C@@H](C(=O)N1CCC(Cc2ccc(F)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is BFNLPOHZWLRHBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-12(22(2,20)21)16(19)18-9-7-14(8-10-18)11-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one?
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 327.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 95301170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).