1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

C18H24FN3O3 — CID 129346514

IUPAC1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3O3/c1-13(23)20-6-8-21(9-7-20)18(25)12-22-11-16(24)10-17(22)14-2-4-15(19)5-3-14/h2-5,16-17,24H,6-12H2,1H3/t16-,17+/m0/s1
InChIKeyDEJCYPDXVMFCJK-DLBZAZTESA-N
MW349.41 g/mol
LogP0.62
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 129346514) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID129346514
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C18H24FN3O3/c1-13(23)20-6-8-21(9-7-20)18(25)12-22-11-16(24)10-17(22)14-2-4-15(19)5-3-14/h2-5,16-17,24H,6-12H2,1H3/t16-,17+/m0/s1
InChIKeyDEJCYPDXVMFCJK-DLBZAZTESA-N
XLogP0.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 129350156
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 129346026
1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 100684120
N,N-bis(2-cyanoethyl)-2-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 128972890
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
4-[[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N-methylbenzamide
CID 129350434
1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129471274
(3S,5R)-5-(4-fluorophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-3-ol
CID 129351038
N-(1-cyanocyclohexyl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 129346017
1-(azetidin-1-yl)-2-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965750
N-(5-chloro-2-pyridinyl)-2-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 129350369
2-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 128972858

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (CID 129346514) is 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is CC(=O)N1CCN(C(=O)CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is DEJCYPDXVMFCJK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-13(23)20-6-8-21(9-7-20)18(25)12-22-11-16(24)10-17(22)14-2-4-15(19)5-3-14/h2-5,16-17,24H,6-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 349.41 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129346514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).