3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H24FN3O5 — CID 58133626

IUPAC3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(C)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24FN3O5/c1-14(13-30-4)31-18-9-17(23(29)25-22-7-8-27(3)26-22)10-19(12-18)32-21-6-5-16(15(2)28)11-20(21)24/h5-12,14H,13H2,1-4H3,(H,25,26,29)/t14-/m0/s1
InChIKeySKVZUAKWFULBHE-AWEZNQCLSA-N
MW441.46 g/mol
LogP4.22
Rot. Bonds9

About 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 58133626) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID58133626
Molecular FormulaC23H24FN3O5
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Name3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(C(C)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24FN3O5/c1-14(13-30-4)31-18-9-17(23(29)25-22-7-8-27(3)26-22)10-19(12-18)32-21-6-5-16(15(2)28)11-20(21)24/h5-12,14H,13H2,1-4H3,(H,25,26,29)/t14-/m0/s1
InChIKeySKVZUAKWFULBHE-AWEZNQCLSA-N
XLogP4.22
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 58133626) is 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(Oc2ccc(C(C)=O)cc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is SKVZUAKWFULBHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24FN3O5/c1-14(13-30-4)31-18-9-17(23(29)25-22-7-8-27(3)26-22)10-19(12-18)32-21-6-5-16(15(2)28)11-20(21)24/h5-12,14H,13H2,1-4H3,(H,25,26,29)/t14-/m0/s1.
What are the key properties of 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 441.46 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-fluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 58133626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).