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

C19H15Cl2FN4O3 — CID 121399292

IUPAC4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid
SMILESCc1ncn(-c2cc(Cl)c(NCC(C(=O)C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C19H15Cl2FN4O3/c1-10-24-9-26(25-10)13-6-15(20)17(16(21)7-13)23-8-14(18(27)19(28)29)11-3-2-4-12(22)5-11/h2-7,9,14,23H,8H2,1H3,(H,28,29)
InChIKeyOPRZMANAYKSSNA-UHFFFAOYSA-N
MW437.26 g/mol
LogP3.87
Rot. Bonds7

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

4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid (PubChem CID 121399292) has the molecular formula C19H15Cl2FN4O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid
PubChem CID121399292
Molecular FormulaC19H15Cl2FN4O3
Molecular Weight437.26 g/mol
Exact Mass436.05
IUPAC Name4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid
SMILESCc1ncn(-c2cc(Cl)c(NCC(C(=O)C(=O)O)c3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C19H15Cl2FN4O3/c1-10-24-9-26(25-10)13-6-15(20)17(16(21)7-13)23-8-14(18(27)19(28)29)11-3-2-4-12(22)5-11/h2-7,9,14,23H,8H2,1H3,(H,28,29)
InChIKeyOPRZMANAYKSSNA-UHFFFAOYSA-N
XLogP3.87
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
The IUPAC name of 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid (CID 121399292) is 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-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)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid is Cc1ncn(-c2cc(Cl)c(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)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
The InChIKey is OPRZMANAYKSSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O3/c1-10-24-9-26(25-10)13-6-15(20)17(16(21)7-13)23-8-14(18(27)19(28)29)11-3-2-4-12(22)5-11/h2-7,9,14,23H,8H2,1H3,(H,28,29).
What are the key properties of 4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid?
4-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid has a molecular weight of 437.26 g/mol, XLogP of 3.87, 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)anilino]-3-(3-fluorophenyl)-2-oxobutanoic acid is sourced from PubChem (CID 121399292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).