1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone

C17H23FN2O4 — CID 155996536

IUPAC1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C17H23FN2O4/c18-13-3-1-2-12(8-13)9-16(22)20-6-4-19(5-7-20)14-10-24-11-15(21)17(14)23/h1-3,8,14-15,17,21,23H,4-7,9-11H2/t14-,15-,17+/m1/s1
InChIKeyHQMCSCTXLINYLJ-INMHGKMJSA-N
MW338.38 g/mol
LogP-0.37
Rot. Bonds3

About 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone

1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 155996536) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID155996536
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C17H23FN2O4/c18-13-3-1-2-12(8-13)9-16(22)20-6-4-19(5-7-20)14-10-24-11-15(21)17(14)23/h1-3,8,14-15,17,21,23H,4-7,9-11H2/t14-,15-,17+/m1/s1
InChIKeyHQMCSCTXLINYLJ-INMHGKMJSA-N
XLogP-0.37
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110108552
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-(3-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709212
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110804316
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 49349287
1-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110818928

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone (CID 155996536) is 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is HQMCSCTXLINYLJ-INMHGKMJSA-N. The full InChI is InChI=1S/C17H23FN2O4/c18-13-3-1-2-12(8-13)9-16(22)20-6-4-19(5-7-20)14-10-24-11-15(21)17(14)23/h1-3,8,14-15,17,21,23H,4-7,9-11H2/t14-,15-,17+/m1/s1.
What are the key properties of 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 338.38 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 155996536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).