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

C27H33FN4O2 — CID 25313621

IUPAC2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2ccc(F)cc2)no1
InChIInChI=1S/C27H33FN4O2/c1-32(18-21-5-3-2-4-6-21)19-26-15-25(31-34-26)13-23-17-29-12-11-22(23)14-27(33)30-16-20-7-9-24(28)10-8-20/h2-10,15,22-23,29H,11-14,16-19H2,1H3,(H,30,33)/t22-,23-/m0/s1
InChIKeyRGYNHAVMFVTZKN-GOTSBHOMSA-N
MW464.59 g/mol
LogP3.92
Rot. Bonds10

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

2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 25313621) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID25313621
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2ccc(F)cc2)no1
InChIInChI=1S/C27H33FN4O2/c1-32(18-21-5-3-2-4-6-21)19-26-15-25(31-34-26)13-23-17-29-12-11-22(23)14-27(33)30-16-20-7-9-24(28)10-8-20/h2-10,15,22-23,29H,11-14,16-19H2,1H3,(H,30,33)/t22-,23-/m0/s1
InChIKeyRGYNHAVMFVTZKN-GOTSBHOMSA-N
XLogP3.92
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 25313621) is 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-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-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2ccc(F)cc2)no1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is RGYNHAVMFVTZKN-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-32(18-21-5-3-2-4-6-21)19-26-15-25(31-34-26)13-23-17-29-12-11-22(23)14-27(33)30-16-20-7-9-24(28)10-8-20/h2-10,15,22-23,29H,11-14,16-19H2,1H3,(H,30,33)/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 25313621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).