3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C23H23F2N3O3 — CID 71540612

IUPAC3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H23F2N3O3/c1-15(14-30-3)31-18-12-16(7-8-19-20(24)5-4-6-21(19)25)11-17(13-18)23(29)26-22-9-10-28(2)27-22/h4-13,15H,14H2,1-3H3,(H,26,27,29)/b8-7+/t15-/m0/s1
InChIKeyCCIMAQZZSYLARL-KIUWMYQTSA-N
MW427.45 g/mol
LogP4.53
Rot. Bonds8

About 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 71540612) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID71540612
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H23F2N3O3/c1-15(14-30-3)31-18-12-16(7-8-19-20(24)5-4-6-21(19)25)11-17(13-18)23(29)26-22-9-10-28(2)27-22/h4-13,15H,14H2,1-3H3,(H,26,27,29)/b8-7+/t15-/m0/s1
InChIKeyCCIMAQZZSYLARL-KIUWMYQTSA-N
XLogP4.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 71540612) is 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is CCIMAQZZSYLARL-KIUWMYQTSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-15(14-30-3)31-18-12-16(7-8-19-20(24)5-4-6-21(19)25)11-17(13-18)23(29)26-22-9-10-28(2)27-22/h4-13,15H,14H2,1-3H3,(H,26,27,29)/b8-7+/t15-/m0/s1.
What are the key properties of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 427.45 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 71540612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).