4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide

C28H26FN3O3 — CID 53005595

IUPAC4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1
InChIInChI=1S/C28H26FN3O3/c1-20(10-11-21-6-3-2-4-7-21)30-28(34)23-12-14-25(15-13-23)32-27(33)17-16-26(31-32)35-19-22-8-5-9-24(29)18-22/h2-9,12-18,20H,10-11,19H2,1H3,(H,30,34)
InChIKeyHRNPADYAOIAJCK-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.70
Rot. Bonds9

About 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide

4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 53005595) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide
PubChem CID53005595
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1
InChIInChI=1S/C28H26FN3O3/c1-20(10-11-21-6-3-2-4-7-21)30-28(34)23-12-14-25(15-13-23)32-27(33)17-16-26(31-32)35-19-22-8-5-9-24(29)18-22/h2-9,12-18,20H,10-11,19H2,1H3,(H,30,34)
InChIKeyHRNPADYAOIAJCK-UHFFFAOYSA-N
XLogP4.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide (CID 53005595) is 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide is CC(CCc1ccccc1)NC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1.
What is the InChIKey of 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is HRNPADYAOIAJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-20(10-11-21-6-3-2-4-7-21)30-28(34)23-12-14-25(15-13-23)32-27(33)17-16-26(31-32)35-19-22-8-5-9-24(29)18-22/h2-9,12-18,20H,10-11,19H2,1H3,(H,30,34).
What are the key properties of 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide?
4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 471.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 53005595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).