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

C20H17Cl2FN4O3 — CID 121399287

IUPACmethyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H17Cl2FN4O3/c1-11-25-10-27(26-11)14-7-16(21)18(17(22)8-14)24-9-15(19(28)20(29)30-2)12-4-3-5-13(23)6-12/h3-8,10,15,24H,9H2,1-2H3
InChIKeyUJDKUFZOMSDRNL-UHFFFAOYSA-N
MW451.29 g/mol
LogP3.96
Rot. Bonds7

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

methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate (PubChem CID 121399287) has the molecular formula C20H17Cl2FN4O3 and a molecular weight of 451.29 g/mol. Its IUPAC name is methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate
PubChem CID121399287
Molecular FormulaC20H17Cl2FN4O3
Molecular Weight451.29 g/mol
Exact Mass450.07
IUPAC Namemethyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H17Cl2FN4O3/c1-11-25-10-27(26-11)14-7-16(21)18(17(22)8-14)24-9-15(19(28)20(29)30-2)12-4-3-5-13(23)6-12/h3-8,10,15,24H,9H2,1-2H3
InChIKeyUJDKUFZOMSDRNL-UHFFFAOYSA-N
XLogP3.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate?
The IUPAC name of methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate (CID 121399287) is methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-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)anilino]-3-(3-fluorophenyl)-2-oxobutanoate?
The canonical SMILES for methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate is COC(=O)C(=O)C(CNc1c(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)anilino]-3-(3-fluorophenyl)-2-oxobutanoate?
The InChIKey is UJDKUFZOMSDRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O3/c1-11-25-10-27(26-11)14-7-16(21)18(17(22)8-14)24-9-15(19(28)20(29)30-2)12-4-3-5-13(23)6-12/h3-8,10,15,24H,9H2,1-2H3.
What are the key properties of methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate?
methyl 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoate has a molecular weight of 451.29 g/mol, XLogP of 3.96, 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)anilino]-3-(3-fluorophenyl)-2-oxobutanoate is sourced from PubChem (CID 121399287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).