4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride

C20H23ClFN3O2 — CID 120668862

IUPAC4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)cc1.Cl
InChIInChI=1S/C20H22FN3O2.ClH/c1-14-5-7-16(8-6-14)19(22)20(26)24-10-9-23(18(25)13-24)12-15-3-2-4-17(21)11-15;/h2-8,11,19H,9-10,12-13,22H2,1H3;1H
InChIKeyWHISREWABPUDSK-UHFFFAOYSA-N
MW391.87 g/mol
LogP2.43
Rot. Bonds4

About 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride

4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride (PubChem CID 120668862) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride
PubChem CID120668862
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)cc1.Cl
InChIInChI=1S/C20H22FN3O2.ClH/c1-14-5-7-16(8-6-14)19(22)20(26)24-10-9-23(18(25)13-24)12-15-3-2-4-17(21)11-15;/h2-8,11,19H,9-10,12-13,22H2,1H3;1H
InChIKeyWHISREWABPUDSK-UHFFFAOYSA-N
XLogP2.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methyl]-4-(2-hydroxy-4-methylpentanoyl)piperazin-2-one
CID 70710923
2-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 120667940
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
4-[2-(cyclopropylmethylamino)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 119803556
4-(2-amino-2-phenylacetyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119330494
4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70782108
4-[2-(3,5-dichlorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 166358962
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70745152
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
4-(2-methoxybutanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70753862

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride?
The IUPAC name of 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride (CID 120668862) is 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride is Cc1ccc(C(N)C(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)cc1.Cl.
What is the InChIKey of 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride?
The InChIKey is WHISREWABPUDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.ClH/c1-14-5-7-16(8-6-14)19(22)20(26)24-10-9-23(18(25)13-24)12-15-3-2-4-17(21)11-15;/h2-8,11,19H,9-10,12-13,22H2,1H3;1H.
What are the key properties of 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride?
4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 120668862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).