3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide

C28H25Cl3N4O4 — CID 54192472

IUPAC3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1
InChIInChI=1S/C28H25Cl3N4O4/c1-4-22(39-23-9-8-15(2)10-16(23)3)28(38)32-19-7-5-6-17(11-19)27(37)33-24-14-25(36)35(34-24)26-20(30)12-18(29)13-21(26)31/h5-14,22,34H,4H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyFLBGNJXASAZZLW-UHFFFAOYSA-N
MW587.89 g/mol
LogP6.79
Rot. Bonds8

About 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide

3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 54192472) has the molecular formula C28H25Cl3N4O4 and a molecular weight of 587.89 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
PubChem CID54192472
Molecular FormulaC28H25Cl3N4O4
Molecular Weight587.89 g/mol
Exact Mass586.09
IUPAC Name3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1
InChIInChI=1S/C28H25Cl3N4O4/c1-4-22(39-23-9-8-15(2)10-16(23)3)28(38)32-19-7-5-6-17(11-19)27(37)33-24-14-25(36)35(34-24)26-20(30)12-18(29)13-21(26)31/h5-14,22,34H,4H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyFLBGNJXASAZZLW-UHFFFAOYSA-N
XLogP6.79
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.89
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 54517431
2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide
CID 3118521
N-(3-chloro-4-fluorophenyl)-3-[2-(2-methylphenoxy)butanoylamino]benzamide
CID 43877925
3-[2-(4-methyl-2-pentylphenoxy)butanoylamino]-N-[5-oxo-4-(1H-pyrazol-2-ium-2-yl)-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 20670759
N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 22348604
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 132651398
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
(2R)-N-(3-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 92681805
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
N-(3-chloro-4-fluorophenyl)-3-[2-(3-methylphenoxy)butanoylamino]benzamide
CID 43877932
2-(2,4-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 53288935
(2R)-2-(2,5-dimethylphenoxy)-N-(3-methylphenyl)butanamide
CID 93488050

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?
The IUPAC name of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide (CID 54192472) is 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cccc(C(=O)Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?
The InChIKey is FLBGNJXASAZZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N4O4/c1-4-22(39-23-9-8-15(2)10-16(23)3)28(38)32-19-7-5-6-17(11-19)27(37)33-24-14-25(36)35(34-24)26-20(30)12-18(29)13-21(26)31/h5-14,22,34H,4H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide?
3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 587.89 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 54192472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).