2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H33FN2O2 — CID 9424442

IUPAC2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)NCc2ccc(F)cc2)[C@@H](CC)C1
InChIInChI=1S/C22H33FN2O2/c1-3-5-6-7-22(27)25-13-12-19(18(4-2)16-25)14-21(26)24-15-17-8-10-20(23)11-9-17/h8-11,18-19H,3-7,12-16H2,1-2H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyZFRDHDXEZQNWCE-OALUTQOASA-N
MW376.52 g/mol
LogP4.29
Rot. Bonds9

About 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 9424442) has the molecular formula C22H33FN2O2 and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID9424442
Molecular FormulaC22H33FN2O2
Molecular Weight376.52 g/mol
Exact Mass376.25
IUPAC Name2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)NCc2ccc(F)cc2)[C@@H](CC)C1
InChIInChI=1S/C22H33FN2O2/c1-3-5-6-7-22(27)25-13-12-19(18(4-2)16-25)14-21(26)24-15-17-8-10-20(23)11-9-17/h8-11,18-19H,3-7,12-16H2,1-2H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyZFRDHDXEZQNWCE-OALUTQOASA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 9424442) is 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CCCCCC(=O)N1CC[C@@H](CC(=O)NCc2ccc(F)cc2)[C@@H](CC)C1.
What is the InChIKey of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ZFRDHDXEZQNWCE-OALUTQOASA-N. The full InChI is InChI=1S/C22H33FN2O2/c1-3-5-6-7-22(27)25-13-12-19(18(4-2)16-25)14-21(26)24-15-17-8-10-20(23)11-9-17/h8-11,18-19H,3-7,12-16H2,1-2H3,(H,24,26)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 376.52 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 9424442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).