2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide

C21H16F3N3O5 — CID 41376463

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C21H16F3N3O5/c1-30-16-6-3-13(21(22,23)24)9-15(16)25-19(28)10-27-20(29)7-4-14(26-27)12-2-5-17-18(8-12)32-11-31-17/h2-9H,10-11H2,1H3,(H,25,28)
InChIKeyTZWHDNLNEGKDFR-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.31
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 41376463) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
PubChem CID41376463
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C21H16F3N3O5/c1-30-16-6-3-13(21(22,23)24)9-15(16)25-19(28)10-27-20(29)7-4-14(26-27)12-2-5-17-18(8-12)32-11-31-17/h2-9H,10-11H2,1H3,(H,25,28)
InChIKeyTZWHDNLNEGKDFR-UHFFFAOYSA-N
XLogP3.31
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376359
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 41376457
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetamide
CID 41376487
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 122278501
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16885474
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012
N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885783
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979
4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16884696

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (CID 41376463) is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is COc1ccc(C(F)(F)F)cc1NC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is TZWHDNLNEGKDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c1-30-16-6-3-13(21(22,23)24)9-15(16)25-19(28)10-27-20(29)7-4-14(26-27)12-2-5-17-18(8-12)32-11-31-17/h2-9H,10-11H2,1H3,(H,25,28).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 447.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 41376463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).