1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C22H25FN2O2 — CID 110310462

IUPAC1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(C)C(c3ccccc3F)C2)cc1
InChIInChI=1S/C22H25FN2O2/c1-16-7-9-17(10-8-16)21(26)11-12-22(27)25-14-13-24(2)20(15-25)18-5-3-4-6-19(18)23/h3-10,20H,11-15H2,1-2H3
InChIKeyOCLFWFDYATYLMR-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.61
Rot. Bonds5

About 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 110310462) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID110310462
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(C)C(c3ccccc3F)C2)cc1
InChIInChI=1S/C22H25FN2O2/c1-16-7-9-17(10-8-16)21(26)11-12-22(27)25-14-13-24(2)20(15-25)18-5-3-4-6-19(18)23/h3-10,20H,11-15H2,1-2H3
InChIKeyOCLFWFDYATYLMR-UHFFFAOYSA-N
XLogP3.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110310485
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110310464
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110293052
1-(3,4-dimethylphenyl)-4-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110631946
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110617335
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-morpholin-4-ylsulfonylpropan-1-one
CID 110310475
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 110293046
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293021
(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110310478
2-(4-ethoxyphenyl)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]ethanone
CID 110293051
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 110421982
(E)-1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 110310490

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 110310462) is 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(C)C(c3ccccc3F)C2)cc1.
What is the InChIKey of 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is OCLFWFDYATYLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-16-7-9-17(10-8-16)21(26)11-12-22(27)25-14-13-24(2)20(15-25)18-5-3-4-6-19(18)23/h3-10,20H,11-15H2,1-2H3.
What are the key properties of 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 368.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 110310462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).