1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione

C22H23FN2O3 — CID 110632664

IUPAC1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(C(=O)N2CCN(C(=O)CCC(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C22H23FN2O3/c1-16-5-4-6-17(15-16)22(28)25-13-11-24(12-14-25)21(27)10-9-20(26)18-7-2-3-8-19(18)23/h2-8,15H,9-14H2,1H3
InChIKeyLLRZXFXRKNGWIZ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.08
Rot. Bonds5

About 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione

1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 110632664) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
PubChem CID110632664
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(C(=O)N2CCN(C(=O)CCC(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C22H23FN2O3/c1-16-5-4-6-17(15-16)22(28)25-13-11-24(12-14-25)21(27)10-9-20(26)18-7-2-3-8-19(18)23/h2-8,15H,9-14H2,1H3
InChIKeyLLRZXFXRKNGWIZ-UHFFFAOYSA-N
XLogP3.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 110413769
1-[4-(3-methylbenzoyl)piperazin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
CID 110632670
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 78850097
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
4-(2-fluorophenyl)-4-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 110624077
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone
CID 4224391
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
3-(furan-2-yl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110311024
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione (CID 110632664) is 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione is Cc1cccc(C(=O)N2CCN(C(=O)CCC(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is LLRZXFXRKNGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-16-5-4-6-17(15-16)22(28)25-13-11-24(12-14-25)21(27)10-9-20(26)18-7-2-3-8-19(18)23/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione?
1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 382.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110632664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).