N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide

C23H25N3O2 — CID 50954174

IUPACN-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2cccc(Cn3cccn3)c2)O[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H25N3O2/c1-17(27)25-21-14-22(19-8-3-2-4-9-19)28-23(15-21)20-10-5-7-18(13-20)16-26-12-6-11-24-26/h2-13,21-23H,14-16H2,1H3,(H,25,27)/t21-,22-,23+/m1/s1
InChIKeyIXKGFPDLWPPIQG-ZLNRFVROSA-N
MW375.47 g/mol
LogP4.03
Rot. Bonds5

About N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide

N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide (PubChem CID 50954174) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide
PubChem CID50954174
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2cccc(Cn3cccn3)c2)O[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H25N3O2/c1-17(27)25-21-14-22(19-8-3-2-4-9-19)28-23(15-21)20-10-5-7-18(13-20)16-26-12-6-11-24-26/h2-13,21-23H,14-16H2,1H3,(H,25,27)/t21-,22-,23+/m1/s1
InChIKeyIXKGFPDLWPPIQG-ZLNRFVROSA-N
XLogP4.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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US10617680, Example 56
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N-[(2S*,4R*,6R*)-2-(1-allyl-1H-pyrazol-4-yl)-6-(3,5-difluorophenyl)tetrahydro-2H-pyran-4-yl]acetamide
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1-methyl-N-[2-(4-methylphenyl)oxan-3-yl]pyrazole-4-carboxamide
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N-{(2S*,4R*,6S*)-2-ethyl-6-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide
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N-[(2S,4R,6R)-2-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(3,5-difluorophenyl)oxan-4-yl]acetamide
CID 50953982
N-[(2S,4R,6R)-2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-6-(4-fluorophenyl)oxan-4-yl]acetamide
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2-(4-fluorophenyl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide (CID 50954174) is N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](c2cccc(Cn3cccn3)c2)O[C@@H](c2ccccc2)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide?
The InChIKey is IXKGFPDLWPPIQG-ZLNRFVROSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17(27)25-21-14-22(19-8-3-2-4-9-19)28-23(15-21)20-10-5-7-18(13-20)16-26-12-6-11-24-26/h2-13,21-23H,14-16H2,1H3,(H,25,27)/t21-,22-,23+/m1/s1.
What are the key properties of N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide?
N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-phenyl-6-[3-(pyrazol-1-ylmethyl)phenyl]oxan-4-yl]acetamide is sourced from PubChem (CID 50954174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).