methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate

C21H17Cl2FN4O4 — CID 121399289

IUPACmethyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C21H17Cl2FN4O4/c1-11-26-10-28(27-11)14-7-16(22)18(17(23)8-14)20(30)25-9-15(19(29)21(31)32-2)12-4-3-5-13(24)6-12/h3-8,10,15H,9H2,1-2H3,(H,25,30)
InChIKeyYAJRPSIUBHRLGE-UHFFFAOYSA-N
MW479.30 g/mol
LogP3.28
Rot. Bonds7

About methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate

methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate (PubChem CID 121399289) has the molecular formula C21H17Cl2FN4O4 and a molecular weight of 479.30 g/mol. Its IUPAC name is methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate
PubChem CID121399289
Molecular FormulaC21H17Cl2FN4O4
Molecular Weight479.30 g/mol
Exact Mass478.06
IUPAC Namemethyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C21H17Cl2FN4O4/c1-11-26-10-28(27-11)14-7-16(22)18(17(23)8-14)20(30)25-9-15(19(29)21(31)32-2)12-4-3-5-13(24)6-12/h3-8,10,15H,9H2,1-2H3,(H,25,30)
InChIKeyYAJRPSIUBHRLGE-UHFFFAOYSA-N
XLogP3.28
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 116
CID 138403921
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
4-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399068
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
CID 121399089
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
2,6-dichloro-N-[4-cyano-2-(3-fluorophenyl)-3-oxo-4-(triphenyl-lambda5-phosphanylidene)butyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399179
2,6-dichloro-N-[2-(3-fluorophenyl)-2-(5-methyl-3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399188
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate?
The IUPAC name of methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate (CID 121399289) is methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate.
What is the SMILES notation for methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate?
The canonical SMILES for methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate is COC(=O)C(=O)C(CNC(=O)c1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1.
What is the InChIKey of methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate?
The InChIKey is YAJRPSIUBHRLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O4/c1-11-26-10-28(27-11)14-7-16(22)18(17(23)8-14)20(30)25-9-15(19(29)21(31)32-2)12-4-3-5-13(24)6-12/h3-8,10,15H,9H2,1-2H3,(H,25,30).
What are the key properties of methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate?
methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate has a molecular weight of 479.30 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate is sourced from PubChem (CID 121399289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).