1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione

C21H23FN2O2 — CID 24791850

IUPAC1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(Nc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O2/c22-17-10-8-16(9-11-17)20(25)12-13-21(26)24-14-4-7-19(15-24)23-18-5-2-1-3-6-18/h1-3,5-6,8-11,19,23H,4,7,12-15H2
InChIKeySDZSYQVLWTWJGI-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.89
Rot. Bonds6

About 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione

1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione (PubChem CID 24791850) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
PubChem CID24791850
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(Nc2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O2/c22-17-10-8-16(9-11-17)20(25)12-13-21(26)24-14-4-7-19(15-24)23-18-5-2-1-3-6-18/h1-3,5-6,8-11,19,23H,4,7,12-15H2
InChIKeySDZSYQVLWTWJGI-UHFFFAOYSA-N
XLogP3.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione (CID 24791850) is 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)N1CCCC(Nc2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The InChIKey is SDZSYQVLWTWJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-17-10-8-16(9-11-17)20(25)12-13-21(26)24-14-4-7-19(15-24)23-18-5-2-1-3-6-18/h1-3,5-6,8-11,19,23H,4,7,12-15H2.
What are the key properties of 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione?
1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione has a molecular weight of 354.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopiperidin-1-yl)-4-(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 24791850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).