4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one

C22H25ClFNO3 — CID 23329039

IUPAC4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(O)CC(F)N1CCC(O)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClFNO3/c23-18-8-6-16(7-9-18)15-22(28)10-12-25(13-11-22)20(24)14-19(26)21(27)17-4-2-1-3-5-17/h1-9,19-20,26,28H,10-15H2
InChIKeyKCTTVARXRYODKH-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.64
Rot. Bonds7

About 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one

4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one (PubChem CID 23329039) has the molecular formula C22H25ClFNO3 and a molecular weight of 405.90 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one
PubChem CID23329039
Molecular FormulaC22H25ClFNO3
Molecular Weight405.90 g/mol
Exact Mass405.15
IUPAC Name4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(O)CC(F)N1CCC(O)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClFNO3/c23-18-8-6-16(7-9-18)15-22(28)10-12-25(13-11-22)20(24)14-19(26)21(27)17-4-2-1-3-5-17/h1-9,19-20,26,28H,10-15H2
InChIKeyKCTTVARXRYODKH-UHFFFAOYSA-N
XLogP3.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one (CID 23329039) is 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one is O=C(c1ccccc1)C(O)CC(F)N1CCC(O)(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one?
The InChIKey is KCTTVARXRYODKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO3/c23-18-8-6-16(7-9-18)15-22(28)10-12-25(13-11-22)20(24)14-19(26)21(27)17-4-2-1-3-5-17/h1-9,19-20,26,28H,10-15H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one?
4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one has a molecular weight of 405.90 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-fluoro-2-hydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 23329039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).