1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione

C20H28FN3O2 — CID 108958783

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCCCC1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O2/c1-20(2,18(25)23-10-6-3-7-11-23)19(26)24-14-12-22(13-15-24)17-9-5-4-8-16(17)21/h4-5,8-9H,3,6-7,10-15H2,1-2H3
InChIKeyLRAFAANJDBZZRA-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.51
Rot. Bonds3

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione

1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione (PubChem CID 108958783) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione
PubChem CID108958783
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione
SMILESCC(C)(C(=O)N1CCCCC1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O2/c1-20(2,18(25)23-10-6-3-7-11-23)19(26)24-14-12-22(13-15-24)17-9-5-4-8-16(17)21/h4-5,8-9H,3,6-7,10-15H2,1-2H3
InChIKeyLRAFAANJDBZZRA-UHFFFAOYSA-N
XLogP2.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-(4-methylphenyl)-3-oxopropanamide
CID 108965494
2,2,2-trifluoro-1-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110344243
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(2-phenylethyl)propanamide
CID 108963817
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46043420
4-(2-fluorophenyl)-N,N-dimethylpiperazine-1-carboxamide
CID 3757399
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione (CID 108958783) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione is CC(C)(C(=O)N1CCCCC1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione?
The InChIKey is LRAFAANJDBZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-20(2,18(25)23-10-6-3-7-11-23)19(26)24-14-12-22(13-15-24)17-9-5-4-8-16(17)21/h4-5,8-9H,3,6-7,10-15H2,1-2H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione has a molecular weight of 361.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 108958783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).