N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide

C22H31N3O2 — CID 50968722

IUPACN-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](CCn2nc(C)cc2C)O[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C22H31N3O2/c1-16-13-17(2)25(24-16)12-11-22-15-20(23-18(3)26)14-21(27-22)10-9-19-7-5-4-6-8-19/h4-8,13,20-22H,9-12,14-15H2,1-3H3,(H,23,26)/t20-,21+,22-/m1/s1
InChIKeyTWORTKMNJPEBKR-BHIFYINESA-N
MW369.51 g/mol
LogP3.58
Rot. Bonds7

About N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide

N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide (PubChem CID 50968722) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide
PubChem CID50968722
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](CCn2nc(C)cc2C)O[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C22H31N3O2/c1-16-13-17(2)25(24-16)12-11-22-15-20(23-18(3)26)14-21(27-22)10-9-19-7-5-4-6-8-19/h4-8,13,20-22H,9-12,14-15H2,1-3H3,(H,23,26)/t20-,21+,22-/m1/s1
InChIKeyTWORTKMNJPEBKR-BHIFYINESA-N
XLogP3.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide (CID 50968722) is N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](CCn2nc(C)cc2C)O[C@@H](CCc2ccccc2)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide?
The InChIKey is TWORTKMNJPEBKR-BHIFYINESA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16-13-17(2)25(24-16)12-11-22-15-20(23-18(3)26)14-21(27-22)10-9-19-7-5-4-6-8-19/h4-8,13,20-22H,9-12,14-15H2,1-3H3,(H,23,26)/t20-,21+,22-/m1/s1.
What are the key properties of N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide?
N-[(2R,4R,6S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide has a molecular weight of 369.51 g/mol, XLogP of 3.58, 7 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-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-phenylethyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50968722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).