2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide

C22H33FN2O3 — CID 11912310

IUPAC2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
SMILESCC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)N[C@@H](CO)CC(C)C
InChIInChI=1S/C22H33FN2O3/c1-4-16-13-25(22(28)17-5-7-19(23)8-6-17)10-9-18(16)12-21(27)24-20(14-26)11-15(2)3/h5-8,15-16,18,20,26H,4,9-14H2,1-3H3,(H,24,27)/t16-,18-,20+/m0/s1
InChIKeyKJTADFQBHYXEKD-XKGZKEIXSA-N
MW392.52 g/mol
LogP3.23
Rot. Bonds8

About 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide

2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide (PubChem CID 11912310) has the molecular formula C22H33FN2O3 and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
PubChem CID11912310
Molecular FormulaC22H33FN2O3
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Name2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
SMILESCC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)N[C@@H](CO)CC(C)C
InChIInChI=1S/C22H33FN2O3/c1-4-16-13-25(22(28)17-5-7-19(23)8-6-17)10-9-18(16)12-21(27)24-20(14-26)11-15(2)3/h5-8,15-16,18,20,26H,4,9-14H2,1-3H3,(H,24,27)/t16-,18-,20+/m0/s1
InChIKeyKJTADFQBHYXEKD-XKGZKEIXSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide (CID 11912310) is 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide is CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)N[C@@H](CO)CC(C)C.
What is the InChIKey of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
The InChIKey is KJTADFQBHYXEKD-XKGZKEIXSA-N. The full InChI is InChI=1S/C22H33FN2O3/c1-4-16-13-25(22(28)17-5-7-19(23)8-6-17)10-9-18(16)12-21(27)24-20(14-26)11-15(2)3/h5-8,15-16,18,20,26H,4,9-14H2,1-3H3,(H,24,27)/t16-,18-,20+/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide?
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide has a molecular weight of 392.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide is sourced from PubChem (CID 11912310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).