1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

C19H22FNO2S — CID 111109333

IUPAC1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H22FNO2S/c1-13-2-7-17(24-13)12-18(22)21-10-8-15(9-11-21)19(23)14-3-5-16(20)6-4-14/h2-7,15,19,23H,8-12H2,1H3
InChIKeySYAXUQXEEJTJJT-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.71
Rot. Bonds4

About 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone

1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (PubChem CID 111109333) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
PubChem CID111109333
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H22FNO2S/c1-13-2-7-17(24-13)12-18(22)21-10-8-15(9-11-21)19(23)14-3-5-16(20)6-4-14/h2-7,15,19,23H,8-12H2,1H3
InChIKeySYAXUQXEEJTJJT-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 9970090
(4R,5R)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10133330
(4R,5R)-5-[(R)-Hydroxy-(5-phenyl-thiophen-2-yl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 10270089
(4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methylpyrrolidin-2-one
CID 10293206
5-(3-((S)-2-((R)-4-(4-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409907
5-(3-((S)-2-(4-(3-fluorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)thiophene-2-carboxylic acid
CID 44409917
(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
CID 10111538
(4R,5R)-5-((S)-(5-(2-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10156676
(4R,5R)-5-((S)-hydroxy(5-methyl-3-phenylthiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10199614
(4R,5R)-4-(3-fluorophenyl)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methylpyrrolidin-2-one
CID 10272252
(4R,5R)-5-[(R)-Hydroxy-(5-methyl-thiophen-2-yl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397819
(4R,5R)-5-((S)-(5-(3-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 44416216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone (CID 111109333) is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is Cc1ccc(CC(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
The InChIKey is SYAXUQXEEJTJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-13-2-7-17(24-13)12-18(22)21-10-8-15(9-11-21)19(23)14-3-5-16(20)6-4-14/h2-7,15,19,23H,8-12H2,1H3.
What are the key properties of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone?
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone has a molecular weight of 347.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 111109333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).