1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone

C21H22FNO2S — CID 45186642

IUPAC1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIInChI=1S/C21H22FNO2S/c1-26-14-20(24)23-11-5-8-17(13-23)21(25)16-9-10-18(19(22)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
InChIKeyRAFKWZBREHVIQR-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.28
Rot. Bonds5

About 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone

1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 45186642) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID45186642
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIInChI=1S/C21H22FNO2S/c1-26-14-20(24)23-11-5-8-17(13-23)21(25)16-9-10-18(19(22)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
InChIKeyRAFKWZBREHVIQR-UHFFFAOYSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone (CID 45186642) is 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1.
What is the InChIKey of 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is RAFKWZBREHVIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-26-14-20(24)23-11-5-8-17(13-23)21(25)16-9-10-18(19(22)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3.
What are the key properties of 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 371.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 45186642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).