3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide

C23H21F2N3O3 — CID 67307262

IUPAC3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
SMILESCOCCCOc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2cnccn2)c1
InChIInChI=1S/C23H21F2N3O3/c1-30-10-3-11-31-18-13-16(6-7-19-20(24)4-2-5-21(19)25)12-17(14-18)23(29)28-22-15-26-8-9-27-22/h2,4-9,12-15H,3,10-11H2,1H3,(H,27,28,29)/b7-6+
InChIKeyIFRLNHROEDPIIH-VOTSOKGWSA-N
MW425.44 g/mol
LogP4.59
Rot. Bonds9

About 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide

3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide (PubChem CID 67307262) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide.

Molecular Properties

Compound Name3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
PubChem CID67307262
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
SMILESCOCCCOc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2cnccn2)c1
InChIInChI=1S/C23H21F2N3O3/c1-30-10-3-11-31-18-13-16(6-7-19-20(24)4-2-5-21(19)25)12-17(14-18)23(29)28-22-15-26-8-9-27-22/h2,4-9,12-15H,3,10-11H2,1H3,(H,27,28,29)/b7-6+
InChIKeyIFRLNHROEDPIIH-VOTSOKGWSA-N
XLogP4.59
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)benzoyl]amino]pyridine-3-carboxylic acid
CID 67306223
3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
CID 67306472
5-methoxy-N-pyrazin-2-ylpentanamide
CID 75485096
4-propoxy-N-pyrazin-2-ylbenzamide
CID 71727773
3-(3-methoxypropoxy)-N-(3-methyl-4-pyridinyl)benzamide
CID 71998645
2-ethoxy-3-fluoro-N-pyrazin-2-ylbenzamide
CID 86794505
3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide
CID 53308260
3-methoxy-N-pyrazin-2-ylpropanamide
CID 127118096
3-fluoro-2-(methylamino)-N-pyrazin-2-ylbenzamide
CID 62661875
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid
CID 67305784
3,5-dihydroxy-N-pyrazin-2-ylbenzamide
CID 107703696
6-fluoro-N-pyrazin-2-ylpyridine-3-carboxamide
CID 63971040

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
The IUPAC name of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide (CID 67307262) is 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide.
What is the SMILES notation for 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
The canonical SMILES for 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide is COCCCOc1cc(/C=C/c2c(F)cccc2F)cc(C(=O)Nc2cnccn2)c1.
What is the InChIKey of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
The InChIKey is IFRLNHROEDPIIH-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-30-10-3-11-31-18-13-16(6-7-19-20(24)4-2-5-21(19)25)12-17(14-18)23(29)28-22-15-26-8-9-27-22/h2,4-9,12-15H,3,10-11H2,1H3,(H,27,28,29)/b7-6+.
What are the key properties of 3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide has a molecular weight of 425.44 g/mol, XLogP of 4.59, 9 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-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide is sourced from PubChem (CID 67307262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).