4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide

C28H19Cl2F5N2O5 — CID 11721494

IUPAC4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide
SMILESCC(C)(C#Cc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(Cl)c1F)C(=O)NO
InChIInChI=1S/C28H19Cl2F5N2O5/c1-27(2,26(40)37-41)8-7-14-3-5-20(23(30)24(14)32)36-22(38)13-42-21-6-4-17(29)12-19(21)25(39)15-9-16(28(33,34)35)11-18(31)10-15/h3-6,9-12,41H,13H2,1-2H3,(H,36,38)(H,37,40)
InChIKeyWKLLMWXVDKFHTM-UHFFFAOYSA-N
MW629.37 g/mol
LogP6.42
Rot. Bonds7

About 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide

4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide (PubChem CID 11721494) has the molecular formula C28H19Cl2F5N2O5 and a molecular weight of 629.37 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide.

Molecular Properties

Compound Name4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide
PubChem CID11721494
Molecular FormulaC28H19Cl2F5N2O5
Molecular Weight629.37 g/mol
Exact Mass628.06
IUPAC Name4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide
SMILESCC(C)(C#Cc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(Cl)c1F)C(=O)NO
InChIInChI=1S/C28H19Cl2F5N2O5/c1-27(2,26(40)37-41)8-7-14-3-5-20(23(30)24(14)32)36-22(38)13-42-21-6-4-17(29)12-19(21)25(39)15-9-16(28(33,34)35)11-18(31)10-15/h3-6,9-12,41H,13H2,1-2H3,(H,36,38)(H,37,40)
InChIKeyWKLLMWXVDKFHTM-UHFFFAOYSA-N
XLogP6.42
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.37
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide with MolForge

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Related Compounds

4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide
CID 58618197
4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid
CID 11504738
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
CID 143206756
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
CID 23596848
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
CID 11562925
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
2-[4-chloro-2-(3-fluoro-5-methoxybenzoyl)phenoxy]acetic acid
CID 58618193
5-chloro-2-[2-oxo-2-(2,3,4-trifluoroanilino)ethoxy]benzamide
CID 7893862
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 3544695
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide?
The IUPAC name of 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide (CID 11721494) is 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide.
What is the SMILES notation for 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide?
The canonical SMILES for 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide is CC(C)(C#Cc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(Cl)c1F)C(=O)NO.
What is the InChIKey of 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide?
The InChIKey is WKLLMWXVDKFHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F5N2O5/c1-27(2,26(40)37-41)8-7-14-3-5-20(23(30)24(14)32)36-22(38)13-42-21-6-4-17(29)12-19(21)25(39)15-9-16(28(33,34)35)11-18(31)10-15/h3-6,9-12,41H,13H2,1-2H3,(H,36,38)(H,37,40).
What are the key properties of 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide?
4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide has a molecular weight of 629.37 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide is sourced from PubChem (CID 11721494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).