1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one

C17H22FN3O2 — CID 124590598

IUPAC1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
SMILESC[C@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2F)C[C@H](C)N1
InChIInChI=1S/C17H22FN3O2/c1-11-9-20(10-12(2)19-11)17(23)14-8-13(5-6-15(14)18)21-7-3-4-16(21)22/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLLDDYLJKNRVIDP-RYUDHWBXSA-N
MW319.38 g/mol
LogP1.77
Rot. Bonds2

About 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one

1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one (PubChem CID 124590598) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
PubChem CID124590598
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
SMILESC[C@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2F)C[C@H](C)N1
InChIInChI=1S/C17H22FN3O2/c1-11-9-20(10-12(2)19-11)17(23)14-8-13(5-6-15(14)18)21-7-3-4-16(21)22/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLLDDYLJKNRVIDP-RYUDHWBXSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 96513226
1-[4-fluoro-3-[4-(2-methylbutan-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 138005284
1-[3-[(2S,4R)-4-amino-2-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124694483
(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125152657
1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 136527734
2-fluoro-N-(3-hydroxy-4-methylpentyl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 111460652
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-4-methyl-1,4-diazepan-5-one
CID 136554095
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
1-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-2-one
CID 53358224
1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 124590622
(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 124696081

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one (CID 124590598) is 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one is C[C@H]1CN(C(=O)c2cc(N3CCCC3=O)ccc2F)C[C@H](C)N1.
What is the InChIKey of 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
The InChIKey is LLDDYLJKNRVIDP-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-11-9-20(10-12(2)19-11)17(23)14-8-13(5-6-15(14)18)21-7-3-4-16(21)22/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one?
1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one has a molecular weight of 319.38 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 124590598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).