1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one

C20H19F3N2O2 — CID 70733594

IUPAC1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)Cc3ccc(F)c(F)c3F)CC2=O)cc1
InChIInChI=1S/C20H19F3N2O2/c1-13-2-4-14(5-3-13)11-24-8-9-25(12-18(24)27)17(26)10-15-6-7-16(21)20(23)19(15)22/h2-7H,8-12H2,1H3
InChIKeyQWKGSZQMQOVGJB-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.83
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one

1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one (PubChem CID 70733594) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
PubChem CID70733594
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)Cc3ccc(F)c(F)c3F)CC2=O)cc1
InChIInChI=1S/C20H19F3N2O2/c1-13-2-4-14(5-3-13)11-24-8-9-25(12-18(24)27)17(26)10-15-6-7-16(21)20(23)19(15)22/h2-7H,8-12H2,1H3
InChIKeyQWKGSZQMQOVGJB-UHFFFAOYSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312
4-(5-fluoropyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 91837307
2-(4-methylphenyl)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 110365762
4-(4-aminobutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119330503
4-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 86286910
4-[2-(3,5-dichlorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 166358962
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70745152
4-[3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 42236300
1-[(4-methoxyphenyl)methyl]-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazin-2-one
CID 118779086
4-[(4-chlorophenyl)methyl]-N-(5-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 154838277
4-(1-tert-butylpyrrole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70706068

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one (CID 70733594) is 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one is Cc1ccc(CN2CCN(C(=O)Cc3ccc(F)c(F)c3F)CC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one?
The InChIKey is QWKGSZQMQOVGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-13-2-4-14(5-3-13)11-24-8-9-25(12-18(24)27)17(26)10-15-6-7-16(21)20(23)19(15)22/h2-7H,8-12H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one?
1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one has a molecular weight of 376.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one is sourced from PubChem (CID 70733594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).