1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C22H28FN3OS — CID 92659526

IUPAC1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)cs1
InChIInChI=1S/C22H28FN3OS/c1-17(27)22-13-18(16-28-22)14-24-8-2-3-21(15-24)26-11-9-25(10-12-26)20-6-4-19(23)5-7-20/h4-7,13,16,21H,2-3,8-12,14-15H2,1H3/t21-/m1/s1
InChIKeyOQBRJFNYACXYOK-OAQYLSRUSA-N
MW401.55 g/mol
LogP3.88
Rot. Bonds5

About 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 92659526) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID92659526
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)cs1
InChIInChI=1S/C22H28FN3OS/c1-17(27)22-13-18(16-28-22)14-24-8-2-3-21(15-24)26-11-9-25(10-12-26)20-6-4-19(23)5-7-20/h4-7,13,16,21H,2-3,8-12,14-15H2,1H3/t21-/m1/s1
InChIKeyOQBRJFNYACXYOK-OAQYLSRUSA-N
XLogP3.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 92770234
1-[4-[[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 29154396
1-(4-fluorophenyl)-4-[1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 45167770
5-[[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole
CID 45239684
1-[3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126893118
1-[(3R)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 28824109
3-[1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl]-N-cyclopropylpropanamide
CID 45238209
3,3,3-trifluoro-1-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 25288759
1-(1-cyclobutylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
CID 45211866
1-[4-[[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45188337
1-[4-[[(6S)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 97128212
cyclobutyl-[(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986014

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 92659526) is 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)cs1.
What is the InChIKey of 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is OQBRJFNYACXYOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-17(27)22-13-18(16-28-22)14-24-8-2-3-21(15-24)26-11-9-25(10-12-26)20-6-4-19(23)5-7-20/h4-7,13,16,21H,2-3,8-12,14-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 401.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 92659526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).