N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide

C22H22FN3O2 — CID 50969743

IUPACN-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2cn[nH]c2-c2ccc(F)cc2)O[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H22FN3O2/c1-14(27)25-18-11-20(15-5-3-2-4-6-15)28-21(12-18)19-13-24-26-22(19)16-7-9-17(23)10-8-16/h2-10,13,18,20-21H,11-12H2,1H3,(H,24,26)(H,25,27)/t18-,20-,21+/m1/s1
InChIKeyWBQNAWYHDFGQMB-NRSPTQNISA-N
MW379.44 g/mol
LogP4.31
Rot. Bonds4

About N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide

N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide (PubChem CID 50969743) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide
PubChem CID50969743
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](c2cn[nH]c2-c2ccc(F)cc2)O[C@@H](c2ccccc2)C1
InChIInChI=1S/C22H22FN3O2/c1-14(27)25-18-11-20(15-5-3-2-4-6-15)28-21(12-18)19-13-24-26-22(19)16-7-9-17(23)10-8-16/h2-10,13,18,20-21H,11-12H2,1H3,(H,24,26)(H,25,27)/t18-,20-,21+/m1/s1
InChIKeyWBQNAWYHDFGQMB-NRSPTQNISA-N
XLogP4.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide (CID 50969743) is N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](c2cn[nH]c2-c2ccc(F)cc2)O[C@@H](c2ccccc2)C1.
What is the InChIKey of N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide?
The InChIKey is WBQNAWYHDFGQMB-NRSPTQNISA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-14(27)25-18-11-20(15-5-3-2-4-6-15)28-21(12-18)19-13-24-26-22(19)16-7-9-17(23)10-8-16/h2-10,13,18,20-21H,11-12H2,1H3,(H,24,26)(H,25,27)/t18-,20-,21+/m1/s1.
What are the key properties of N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide?
N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide has a molecular weight of 379.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide is sourced from PubChem (CID 50969743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).