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

C21H22FNO2S — CID 42402852

IUPAC1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@H](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/t17-/m1/s1
InChIKeyRAFKWZBREHVIQR-QGZVFWFLSA-N
MW371.48 g/mol
LogP4.28
Rot. Bonds5

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

1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 42402852) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID42402852
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@@H](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/t17-/m1/s1
InChIKeyRAFKWZBREHVIQR-QGZVFWFLSA-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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Related Compounds

4-Biphenylyl(1-methyl-3-piperidinyl)methanone
CID 23723212
[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone
CID 16188239
(2-Fluoro-4-biphenylyl)[1-(methoxyacetyl)-3-piperidinyl]methanone
CID 16189162
3-[(2-fluorobiphenyl-4-yl)carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 16189556
(2,5-Difluorophenyl){1-[(methylthio)acetyl]piperidin-3-yl}methanone
CID 16191523
4-Biphenylyl(1-propionyl-3-piperidinyl)methanone
CID 23723754
4-(4-Fluorobenzoyl)-1-(4-methylbenzoyl)piperidine
CID 1437818
Propiophenone, 4'-fluoro-3-(4-phenylpiperidino)-, hydrochloride
CID 214211
(4-Benzylpiperidin-1-yl)-[4-(sulfanylmethyl)phenyl]methanone
CID 44462700
1-(4-Fluorophenyl)-3-(4-phenylpiperidin-1-yl)propan-1-one
CID 214212
3-(2-Oxo-2-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}ethyl)-1,3-thiazolidine-2,4-dione
CID 16187729
(2,5-Difluorophenyl)[1-(3-phenylpropyl)-3-piperidinyl]methanone
CID 16190518

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone (CID 42402852) is 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1.
What is the InChIKey of 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is RAFKWZBREHVIQR-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[(3R)-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-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 42402852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).