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

C20H15Cl2FN4O4 — CID 121399068

IUPAC4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C20H15Cl2FN4O4/c1-10-25-9-27(26-10)13-6-15(21)17(16(22)7-13)19(29)24-8-14(18(28)20(30)31)11-3-2-4-12(23)5-11/h2-7,9,14H,8H2,1H3,(H,24,29)(H,30,31)
InChIKeyYPGBRFSPCXGORX-UHFFFAOYSA-N
MW465.27 g/mol
LogP3.19
Rot. Bonds7

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

4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid (PubChem CID 121399068) has the molecular formula C20H15Cl2FN4O4 and a molecular weight of 465.27 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
PubChem CID121399068
Molecular FormulaC20H15Cl2FN4O4
Molecular Weight465.27 g/mol
Exact Mass464.05
IUPAC Name4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C20H15Cl2FN4O4/c1-10-25-9-27(26-10)13-6-15(21)17(16(22)7-13)19(29)24-8-14(18(28)20(30)31)11-3-2-4-12(23)5-11/h2-7,9,14H,8H2,1H3,(H,24,29)(H,30,31)
InChIKeyYPGBRFSPCXGORX-UHFFFAOYSA-N
XLogP3.19
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
CID 121399110
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
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;2,2,2-trifluoroacetic acid
CID 121399187
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoic acid
CID 121399251

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
The IUPAC name of 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid (CID 121399068) is 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid is Cc1ncn(-c2cc(Cl)c(C(=O)NCC(C(=O)C(=O)O)c3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
The InChIKey is YPGBRFSPCXGORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O4/c1-10-25-9-27(26-10)13-6-15(21)17(16(22)7-13)19(29)24-8-14(18(28)20(30)31)11-3-2-4-12(23)5-11/h2-7,9,14H,8H2,1H3,(H,24,29)(H,30,31).
What are the key properties of 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid has a molecular weight of 465.27 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid is sourced from PubChem (CID 121399068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).