1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one

C21H23F2NO3 — CID 91514507

IUPAC1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC(O)(O)CC1
InChIInChI=1S/C21H23F2NO3/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)13-19(25)14-24-11-9-21(26,27)10-12-24/h1-8,20,26-27H,9-14H2
InChIKeyXFFAYAXOSCAVAD-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.83
Rot. Bonds6

About 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one

1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one (PubChem CID 91514507) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one
PubChem CID91514507
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC(O)(O)CC1
InChIInChI=1S/C21H23F2NO3/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)13-19(25)14-24-11-9-21(26,27)10-12-24/h1-8,20,26-27H,9-14H2
InChIKeyXFFAYAXOSCAVAD-UHFFFAOYSA-N
XLogP2.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one?
The IUPAC name of 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one (CID 91514507) is 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one.
What is the SMILES notation for 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one?
The canonical SMILES for 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC(O)(O)CC1.
What is the InChIKey of 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one?
The InChIKey is XFFAYAXOSCAVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)13-19(25)14-24-11-9-21(26,27)10-12-24/h1-8,20,26-27H,9-14H2.
What are the key properties of 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one?
1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one has a molecular weight of 375.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dihydroxypiperidin-1-yl)-4,4-bis(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 91514507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).