[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone

C17H18FNO2S — CID 126471441

IUPAC[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@H]([C@@H](O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO2S/c18-14-7-5-12(6-8-14)16(20)13-3-1-9-19(11-13)17(21)15-4-2-10-22-15/h2,4-8,10,13,16,20H,1,3,9,11H2/t13-,16+/m1/s1
InChIKeySWYZUBLHRCACLD-CJNGLKHVSA-N
MW319.40 g/mol
LogP3.47
Rot. Bonds3

About [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone

[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 126471441) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID126471441
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@H]([C@@H](O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO2S/c18-14-7-5-12(6-8-14)16(20)13-3-1-9-19(11-13)17(21)15-4-2-10-22-15/h2,4-8,10,13,16,20H,1,3,9,11H2/t13-,16+/m1/s1
InChIKeySWYZUBLHRCACLD-CJNGLKHVSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 126471441) is [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@@H]([C@@H](O)c2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is SWYZUBLHRCACLD-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H18FNO2S/c18-14-7-5-12(6-8-14)16(20)13-3-1-9-19(11-13)17(21)15-4-2-10-22-15/h2,4-8,10,13,16,20H,1,3,9,11H2/t13-,16+/m1/s1.
What are the key properties of [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
[(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 319.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 126471441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).