N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide

C24H28N4O2 — CID 169411598

IUPACN-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)N[C@H]2C[C@@H](O)CN(Cc3ccnn3-c3ccccc3)C2)c1
InChIInChI=1S/C24H28N4O2/c1-18-6-5-7-19(12-18)13-24(30)26-20-14-23(29)17-27(15-20)16-22-10-11-25-28(22)21-8-3-2-4-9-21/h2-12,20,23,29H,13-17H2,1H3,(H,26,30)/t20-,23+/m0/s1
InChIKeyKGJLAMZLWMZAEG-NZQKXSOJSA-N
MW404.51 g/mol
LogP2.47
Rot. Bonds6

About N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide

N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide (PubChem CID 169411598) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide
PubChem CID169411598
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)N[C@H]2C[C@@H](O)CN(Cc3ccnn3-c3ccccc3)C2)c1
InChIInChI=1S/C24H28N4O2/c1-18-6-5-7-19(12-18)13-24(30)26-20-14-23(29)17-27(15-20)16-22-10-11-25-28(22)21-8-3-2-4-9-21/h2-12,20,23,29H,13-17H2,1H3,(H,26,30)/t20-,23+/m0/s1
InChIKeyKGJLAMZLWMZAEG-NZQKXSOJSA-N
XLogP2.47
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide (CID 169411598) is N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)N[C@H]2C[C@@H](O)CN(Cc3ccnn3-c3ccccc3)C2)c1.
What is the InChIKey of N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide?
The InChIKey is KGJLAMZLWMZAEG-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-6-5-7-19(12-18)13-24(30)26-20-14-23(29)17-27(15-20)16-22-10-11-25-28(22)21-8-3-2-4-9-21/h2-12,20,23,29H,13-17H2,1H3,(H,26,30)/t20-,23+/m0/s1.
What are the key properties of N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide?
N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-hydroxy-1-[(2-phenylpyrazol-3-yl)methyl]piperidin-3-yl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 169411598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).