(3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one

C23H26FNO2 — CID 58170217

IUPAC(3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one
SMILESCC(C)CC(=O)[C@@]1(Cc2ccccc2)CCCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H26FNO2/c1-17(2)15-21(26)23(16-18-7-4-3-5-8-18)13-6-14-25(22(23)27)20-11-9-19(24)10-12-20/h3-5,7-12,17H,6,13-16H2,1-2H3/t23-/m0/s1
InChIKeyJMGXYDXSVLKABG-QHCPKHFHSA-N
MW367.46 g/mol
LogP4.80
Rot. Bonds6

About (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one

(3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one (PubChem CID 58170217) has the molecular formula C23H26FNO2 and a molecular weight of 367.46 g/mol. Its IUPAC name is (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one
PubChem CID58170217
Molecular FormulaC23H26FNO2
Molecular Weight367.46 g/mol
Exact Mass367.19
IUPAC Name(3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one
SMILESCC(C)CC(=O)[C@@]1(Cc2ccccc2)CCCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C23H26FNO2/c1-17(2)15-21(26)23(16-18-7-4-3-5-8-18)13-6-14-25(22(23)27)20-11-9-19(24)10-12-20/h3-5,7-12,17H,6,13-16H2,1-2H3/t23-/m0/s1
InChIKeyJMGXYDXSVLKABG-QHCPKHFHSA-N
XLogP4.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one?
The IUPAC name of (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one (CID 58170217) is (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one?
The canonical SMILES for (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one is CC(C)CC(=O)[C@@]1(Cc2ccccc2)CCCN(c2ccc(F)cc2)C1=O.
What is the InChIKey of (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one?
The InChIKey is JMGXYDXSVLKABG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26FNO2/c1-17(2)15-21(26)23(16-18-7-4-3-5-8-18)13-6-14-25(22(23)27)20-11-9-19(24)10-12-20/h3-5,7-12,17H,6,13-16H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one?
(3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one has a molecular weight of 367.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-(4-fluorophenyl)-3-(3-methylbutanoyl)piperidin-2-one is sourced from PubChem (CID 58170217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).