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

C21H31FN2O2 — CID 11912485

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H31FN2O2/c1-5-16-14-24(20(26)21(2,3)4)11-10-17(16)12-19(25)23-13-15-6-8-18(22)9-7-15/h6-9,16-17H,5,10-14H2,1-4H3,(H,23,25)/t16-,17-/m0/s1
InChIKeyHXFFGYFDRDERSN-IRXDYDNUSA-N
MW362.49 g/mol
LogP3.75
Rot. Bonds5

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

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 11912485) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID11912485
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H31FN2O2/c1-5-16-14-24(20(26)21(2,3)4)11-10-17(16)12-19(25)23-13-15-6-8-18(22)9-7-15/h6-9,16-17H,5,10-14H2,1-4H3,(H,23,25)/t16-,17-/m0/s1
InChIKeyHXFFGYFDRDERSN-IRXDYDNUSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 11912485) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is HXFFGYFDRDERSN-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-5-16-14-24(20(26)21(2,3)4)11-10-17(16)12-19(25)23-13-15-6-8-18(22)9-7-15/h6-9,16-17H,5,10-14H2,1-4H3,(H,23,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 362.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 11912485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).