N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide

C28H33ClN4O3 — CID 110077916

IUPACN-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)n1
InChIInChI=1S/C28H33ClN4O3/c1-20-14-21(2)33(30-20)19-28(35)32-13-12-26(36-25-11-7-10-24(29)16-25)23(18-32)15-27(34)31(3)17-22-8-5-4-6-9-22/h4-11,14,16,23,26H,12-13,15,17-19H2,1-3H3/t23-,26-/m0/s1
InChIKeyCORDYZBZDMYFFM-OZXSUGGESA-N
MW509.05 g/mol
LogP4.50
Rot. Bonds8

About N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 110077916) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
PubChem CID110077916
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC NameN-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)n1
InChIInChI=1S/C28H33ClN4O3/c1-20-14-21(2)33(30-20)19-28(35)32-13-12-26(36-25-11-7-10-24(29)16-25)23(18-32)15-27(34)31(3)17-22-8-5-4-6-9-22/h4-11,14,16,23,26H,12-13,15,17-19H2,1-3H3/t23-,26-/m0/s1
InChIKeyCORDYZBZDMYFFM-OZXSUGGESA-N
XLogP4.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-1-(2-acetamidoacetyl)-4-(3-chlorophenoxy)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110077912
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110077931
N-benzyl-2-[(3S,4S)-1-(3-methoxypropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077974
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-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
CID 124985555
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164628
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-(2,6-difluorobenzoyl)piperidin-3-yl]-N-methylacetamide
CID 110078493
N-benzyl-2-[(3S,4S)-1-(3-imidazol-1-ylpropanoyl)-4-phenoxypiperidin-3-yl]-N-methylacetamide
CID 110077995
N-benzyl-N-methyl-2-[(3S,4S)-1-(4-methyl-1,3-oxazole-5-carbonyl)-4-phenoxypiperidin-3-yl]acetamide
CID 110077968
N-benzyl-N-methyl-2-[(3S,4S)-4-phenoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]acetamide
CID 110078019
N-benzyl-2-[(3S,4S)-4-(4-chlorophenoxy)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 110078486

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide (CID 110077916) is N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide is Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)n1.
What is the InChIKey of N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?
The InChIKey is CORDYZBZDMYFFM-OZXSUGGESA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-20-14-21(2)33(30-20)19-28(35)32-13-12-26(36-25-11-7-10-24(29)16-25)23(18-32)15-27(34)31(3)17-22-8-5-4-6-9-22/h4-11,14,16,23,26H,12-13,15,17-19H2,1-3H3/t23-,26-/m0/s1.
What are the key properties of N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?
N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 509.05 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,4S)-4-(3-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110077916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).