1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione

C22H24FNO2S — CID 44764587

IUPAC1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
SMILESCSc1ccc(C(=O)CCC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H24FNO2S/c1-27-20-8-4-18(5-9-20)21(25)10-11-22(26)24-14-12-17(13-15-24)16-2-6-19(23)7-3-16/h2-9,17H,10-15H2,1H3
InChIKeyANYPVWULYJTYPB-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.92
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione

1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione (PubChem CID 44764587) has the molecular formula C22H24FNO2S and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
PubChem CID44764587
Molecular FormulaC22H24FNO2S
Molecular Weight385.50 g/mol
Exact Mass385.15
IUPAC Name1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
SMILESCSc1ccc(C(=O)CCC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H24FNO2S/c1-27-20-8-4-18(5-9-20)21(25)10-11-22(26)24-14-12-17(13-15-24)16-2-6-19(23)7-3-16/h2-9,17H,10-15H2,1H3
InChIKeyANYPVWULYJTYPB-UHFFFAOYSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione (CID 44764587) is 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione is CSc1ccc(C(=O)CCC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione?
The InChIKey is ANYPVWULYJTYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2S/c1-27-20-8-4-18(5-9-20)21(25)10-11-22(26)24-14-12-17(13-15-24)16-2-6-19(23)7-3-16/h2-9,17H,10-15H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione?
1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione has a molecular weight of 385.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione is sourced from PubChem (CID 44764587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).