3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one

C22H25FN2O3 — CID 110620016

IUPAC3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one
SMILESCOc1ccc(C(C(=O)N2CCNC(=O)C2c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H25FN2O3/c1-14(2)19(15-6-10-18(28-3)11-7-15)22(27)25-13-12-24-21(26)20(25)16-4-8-17(23)9-5-16/h4-11,14,19-20H,12-13H2,1-3H3,(H,24,26)
InChIKeyYJFGQKJVIPWTEC-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.27
Rot. Bonds5

About 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one

3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one (PubChem CID 110620016) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one
PubChem CID110620016
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one
SMILESCOc1ccc(C(C(=O)N2CCNC(=O)C2c2ccc(F)cc2)C(C)C)cc1
InChIInChI=1S/C22H25FN2O3/c1-14(2)19(15-6-10-18(28-3)11-7-15)22(27)25-13-12-24-21(26)20(25)16-4-8-17(23)9-5-16/h4-11,14,19-20H,12-13H2,1-3H3,(H,24,26)
InChIKeyYJFGQKJVIPWTEC-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one?
The IUPAC name of 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one (CID 110620016) is 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one is COc1ccc(C(C(=O)N2CCNC(=O)C2c2ccc(F)cc2)C(C)C)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one?
The InChIKey is YJFGQKJVIPWTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-14(2)19(15-6-10-18(28-3)11-7-15)22(27)25-13-12-24-21(26)20(25)16-4-8-17(23)9-5-16/h4-11,14,19-20H,12-13H2,1-3H3,(H,24,26).
What are the key properties of 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one?
3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one has a molecular weight of 384.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-3-methylbutanoyl]piperazin-2-one is sourced from PubChem (CID 110620016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).