N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide

C28H34N4O3 — CID 110078019

IUPACN-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C28H34N4O3/c1-31(20-22-9-4-2-5-10-22)28(34)17-24-21-32(27(33)14-8-11-23-18-29-30-19-23)16-15-26(24)35-25-12-6-3-7-13-25/h2-7,9-10,12-13,18-19,24,26H,8,11,14-17,20-21H2,1H3,(H,29,30)/t24-,26-/m0/s1
InChIKeyIMGJXLVJPMQGIJ-AHWVRZQESA-N
MW474.61 g/mol
LogP4.08
Rot. Bonds10

About N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide

N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide (PubChem CID 110078019) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide
PubChem CID110078019
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C28H34N4O3/c1-31(20-22-9-4-2-5-10-22)28(34)17-24-21-32(27(33)14-8-11-23-18-29-30-19-23)16-15-26(24)35-25-12-6-3-7-13-25/h2-7,9-10,12-13,18-19,24,26H,8,11,14-17,20-21H2,1H3,(H,29,30)/t24-,26-/m0/s1
InChIKeyIMGJXLVJPMQGIJ-AHWVRZQESA-N
XLogP4.08
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(3S,4S)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
N-benzyl-2-[(3S,4S)-1-(3-imidazol-1-ylpropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077995
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 110078486
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]acetamide
CID 110077983
N-benzyl-N-methyl-2-[(3S,4S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-phenoxypiperidin-3-yl]acetamide
CID 110078014
N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
CID 110077968
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 110077916
2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110077912
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56872537
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078493
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(3-methoxybenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078496
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1H-indole-2-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110078473

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide (CID 110078019) is N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide is CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@@H]1Oc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide?
The InChIKey is IMGJXLVJPMQGIJ-AHWVRZQESA-N. The full InChI is InChI=1S/C28H34N4O3/c1-31(20-22-9-4-2-5-10-22)28(34)17-24-21-32(27(33)14-8-11-23-18-29-30-19-23)16-15-26(24)35-25-12-6-3-7-13-25/h2-7,9-10,12-13,18-19,24,26H,8,11,14-17,20-21H2,1H3,(H,29,30)/t24-,26-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide?
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 110078019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).