N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide

C23H22F3N3O3 — CID 16885783

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CCCn1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C23H22F3N3O3/c1-15-5-7-16(8-6-15)18-10-12-22(31)29(28-18)13-3-4-21(30)27-19-14-17(23(24,25)26)9-11-20(19)32-2/h5-12,14H,3-4,13H2,1-2H3,(H,27,30)
InChIKeyPEJJXIZDMMBRMD-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.67
Rot. Bonds7

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide

N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide (PubChem CID 16885783) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
PubChem CID16885783
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CCCn1nc(-c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C23H22F3N3O3/c1-15-5-7-16(8-6-15)18-10-12-22(31)29(28-18)13-3-4-21(30)27-19-14-17(23(24,25)26)9-11-20(19)32-2/h5-12,14H,3-4,13H2,1-2H3,(H,27,30)
InChIKeyPEJJXIZDMMBRMD-UHFFFAOYSA-N
XLogP4.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16884696
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16885474
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376359
N-(5-acetamido-2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885171
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetamide
CID 41376487
4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-(2-methoxy-5-nitrophenyl)butanamide
CID 16884833
N-(2-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885406
N-(2,3-dimethylphenyl)-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885730
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376463
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16884961
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885591
N-(3-methyl-1,2-oxazol-5-yl)-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885784

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide (CID 16885783) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide is COc1ccc(C(F)(F)F)cc1NC(=O)CCCn1nc(-c2ccc(C)cc2)ccc1=O.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
The InChIKey is PEJJXIZDMMBRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-15-5-7-16(8-6-15)18-10-12-22(31)29(28-18)13-3-4-21(30)27-19-14-17(23(24,25)26)9-11-20(19)32-2/h5-12,14H,3-4,13H2,1-2H3,(H,27,30).
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide has a molecular weight of 445.44 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide is sourced from PubChem (CID 16885783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).