1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one

C20H28FN3O2 — CID 97197113

IUPAC1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
SMILESCN1CCCC[C@H]1CCC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C20H28FN3O2/c1-22-11-3-2-4-18(22)9-10-19(25)24-13-12-23(20(26)15-24)14-16-5-7-17(21)8-6-16/h5-8,18H,2-4,9-15H2,1H3/t18-/m0/s1
InChIKeyJXAKZLOPLGWXKO-SFHVURJKSA-N
MW361.46 g/mol
LogP2.26
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one

1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one (PubChem CID 97197113) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
PubChem CID97197113
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
SMILESCN1CCCC[C@H]1CCC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C20H28FN3O2/c1-22-11-3-2-4-18(22)9-10-19(25)24-13-12-23(20(26)15-24)14-16-5-7-17(21)8-6-16/h5-8,18H,2-4,9-15H2,1H3/t18-/m0/s1
InChIKeyJXAKZLOPLGWXKO-SFHVURJKSA-N
XLogP2.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[3-[(2R)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97210382
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
CID 136542621
1-(3-methoxyphenyl)-4-[3-[(2R)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97188104
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one
CID 97198726
4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 45204392
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312
4-fluoro-N-[2-[3-[(2S)-1-methylpiperidin-2-yl]propanoylamino]ethyl]benzamide
CID 97201295
1-[(4-fluorophenyl)methyl]-4-[3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperazin-2-one
CID 42163297
4-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 86286910
1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one
CID 95142391
3-(1-methylpiperidin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 110849364
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one (CID 97197113) is 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one is CN1CCCC[C@H]1CCC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one?
The InChIKey is JXAKZLOPLGWXKO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-22-11-3-2-4-18(22)9-10-19(25)24-13-12-23(20(26)15-24)14-16-5-7-17(21)8-6-16/h5-8,18H,2-4,9-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one?
1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one has a molecular weight of 361.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one is sourced from PubChem (CID 97197113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).