2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C28H34FN3O2 — CID 26743290

IUPAC2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3ccc(F)cc3)no2)cc1
InChIInChI=1S/C28H34FN3O2/c1-28(2,3)23-8-6-20(7-9-23)26-16-25(32-34-26)14-22-18-30-13-12-21(22)15-27(33)31-17-19-4-10-24(29)11-5-19/h4-11,16,21-22,30H,12-15,17-18H2,1-3H3,(H,31,33)/t21-,22-/m0/s1
InChIKeyZASZKWDQSCTNAO-VXKWHMMOSA-N
MW463.60 g/mol
LogP5.25
Rot. Bonds7

About 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 26743290) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID26743290
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3ccc(F)cc3)no2)cc1
InChIInChI=1S/C28H34FN3O2/c1-28(2,3)23-8-6-20(7-9-23)26-16-25(32-34-26)14-22-18-30-13-12-21(22)15-27(33)31-17-19-4-10-24(29)11-5-19/h4-11,16,21-22,30H,12-15,17-18H2,1-3H3,(H,31,33)/t21-,22-/m0/s1
InChIKeyZASZKWDQSCTNAO-VXKWHMMOSA-N
XLogP5.25
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 26743290) is 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3ccc(F)cc3)no2)cc1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ZASZKWDQSCTNAO-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-28(2,3)23-8-6-20(7-9-23)26-16-25(32-34-26)14-22-18-30-13-12-21(22)15-27(33)31-17-19-4-10-24(29)11-5-19/h4-11,16,21-22,30H,12-15,17-18H2,1-3H3,(H,31,33)/t21-,22-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 463.60 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 26743290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).