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

C22H19ClF3N3O3 — CID 16884696

IUPAC4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CCCn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C22H19ClF3N3O3/c1-32-19-10-6-15(22(24,25)26)13-18(19)27-20(30)3-2-12-29-21(31)11-9-17(28-29)14-4-7-16(23)8-5-14/h4-11,13H,2-3,12H2,1H3,(H,27,30)
InChIKeyXBPDSQLKVYOGOB-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.01
Rot. Bonds7

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

4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide (PubChem CID 16884696) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
PubChem CID16884696
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CCCn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C22H19ClF3N3O3/c1-32-19-10-6-15(22(24,25)26)13-18(19)27-20(30)3-2-12-29-21(31)11-9-17(28-29)14-4-7-16(23)8-5-14/h4-11,13H,2-3,12H2,1H3,(H,27,30)
InChIKeyXBPDSQLKVYOGOB-UHFFFAOYSA-N
XLogP5.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885783
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
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376785
N-(2-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885406
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
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376463
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 5064821
N-(3-acetamidophenyl)-4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884702
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16884961

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide (CID 16884696) is 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide is COc1ccc(C(F)(F)F)cc1NC(=O)CCCn1nc(-c2ccc(Cl)cc2)ccc1=O.
What is the InChIKey of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
The InChIKey is XBPDSQLKVYOGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-32-19-10-6-15(22(24,25)26)13-18(19)27-20(30)3-2-12-29-21(31)11-9-17(28-29)14-4-7-16(23)8-5-14/h4-11,13H,2-3,12H2,1H3,(H,27,30).
What are the key properties of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide?
4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide has a molecular weight of 465.86 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 16884696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).