[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

C19H22FNO2S — CID 42305831

IUPAC[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC[C@@](CO)(Cc2ccccc2F)C1
InChIInChI=1S/C19H22FNO2S/c1-14-7-10-24-17(14)18(23)21-9-4-8-19(12-21,13-22)11-15-5-2-3-6-16(15)20/h2-3,5-7,10,22H,4,8-9,11-13H2,1H3/t19-/m1/s1
InChIKeyUMPYYAAFHUSBSZ-LJQANCHMSA-N
MW347.45 g/mol
LogP3.65
Rot. Bonds4

About [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 42305831) has the molecular formula C19H22FNO2S and a molecular weight of 347.45 g/mol. Its IUPAC name is [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID42305831
Molecular FormulaC19H22FNO2S
Molecular Weight347.45 g/mol
Exact Mass347.14
IUPAC Name[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC[C@@](CO)(Cc2ccccc2F)C1
InChIInChI=1S/C19H22FNO2S/c1-14-7-10-24-17(14)18(23)21-9-4-8-19(12-21,13-22)11-15-5-2-3-6-16(15)20/h2-3,5-7,10,22H,4,8-9,11-13H2,1H3/t19-/m1/s1
InChIKeyUMPYYAAFHUSBSZ-LJQANCHMSA-N
XLogP3.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 42305831) is [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC[C@@](CO)(Cc2ccccc2F)C1.
What is the InChIKey of [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is UMPYYAAFHUSBSZ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-14-7-10-24-17(14)18(23)21-9-4-8-19(12-21,13-22)11-15-5-2-3-6-16(15)20/h2-3,5-7,10,22H,4,8-9,11-13H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 347.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 42305831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).