(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one

C21H23FN2O2 — CID 93290787

IUPAC(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CCc3ccccc3)[C@@H](C)C2=O)cc1F
InChIInChI=1S/C21H23FN2O2/c1-15-8-10-18(14-19(15)22)24-13-12-23(16(2)21(24)26)20(25)11-9-17-6-4-3-5-7-17/h3-8,10,14,16H,9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyOBERTOBLXAXJQB-INIZCTEOSA-N
MW354.43 g/mol
LogP3.33
Rot. Bonds4

About (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one

(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one (PubChem CID 93290787) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
PubChem CID93290787
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)CCc3ccccc3)[C@@H](C)C2=O)cc1F
InChIInChI=1S/C21H23FN2O2/c1-15-8-10-18(14-19(15)22)24-13-12-23(16(2)21(24)26)20(25)11-9-17-6-4-3-5-7-17/h3-8,10,14,16H,9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyOBERTOBLXAXJQB-INIZCTEOSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036282
1-(4-fluorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 24716469
(3S)-1-(3,4-dimethoxyphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 93322248
1-(2-fluoro-5-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036097
4-(3,3-dimethylbutanoyl)-1-(3-fluoro-4-methylphenyl)-3-methylpiperazin-2-one
CID 24716462
3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036176
(3S)-3-methyl-1-(4-nitrophenyl)-4-(3-phenylpropanoyl)piperazin-2-one
CID 93321618
1-(3-fluoro-4-methylphenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
CID 24715980
1-(2-chlorophenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one
CID 46036234
ethyl 2-[4-(3-fluoro-4-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24715814
1-(3,4-dimethylphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716639
(3R)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-[(3-methylphenyl)methyl]piperazin-2-one
CID 93321035

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one (CID 93290787) is (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one is Cc1ccc(N2CCN(C(=O)CCc3ccccc3)[C@@H](C)C2=O)cc1F.
What is the InChIKey of (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
The InChIKey is OBERTOBLXAXJQB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-15-8-10-18(14-19(15)22)24-13-12-23(16(2)21(24)26)20(25)11-9-17-6-4-3-5-7-17/h3-8,10,14,16H,9,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one?
(3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-fluoro-4-methylphenyl)-3-methyl-4-(3-phenylpropanoyl)piperazin-2-one is sourced from PubChem (CID 93290787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).