1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione

C21H22F2N2O2 — CID 71891108

IUPAC1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)C(c2ccccc2)C1
InChIInChI=1S/C21H22F2N2O2/c1-24-11-12-25(19(14-24)15-5-3-2-4-6-15)21(27)10-9-20(26)17-8-7-16(22)13-18(17)23/h2-8,13,19H,9-12,14H2,1H3
InChIKeyNXKPIPXAUDUUPZ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.44
Rot. Bonds5

About 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione

1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione (PubChem CID 71891108) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione
PubChem CID71891108
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)C(c2ccccc2)C1
InChIInChI=1S/C21H22F2N2O2/c1-24-11-12-25(19(14-24)15-5-3-2-4-6-15)21(27)10-9-20(26)17-8-7-16(22)13-18(17)23/h2-8,13,19H,9-12,14H2,1H3
InChIKeyNXKPIPXAUDUUPZ-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
2-(2-fluorophenyl)-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]ethanone
CID 38169510
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
CID 51926959
(4-fluorophenyl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37332392
5-amino-1-(4-methyl-2-phenylpiperazin-1-yl)hexan-1-one
CID 82846107
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 120744202
2-(2,5-dimethoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 78822334
N-[1-(4-fluorophenyl)-3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 46957784
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 94599269
3-indol-1-yl-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 71899042
(2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 43824710
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 119633981

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione (CID 71891108) is 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione is CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2F)C(c2ccccc2)C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is NXKPIPXAUDUUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-24-11-12-25(19(14-24)15-5-3-2-4-6-15)21(27)10-9-20(26)17-8-7-16(22)13-18(17)23/h2-8,13,19H,9-12,14H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione?
1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 372.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 71891108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).