N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

C19H15ClF2N4O4 — CID 25106292

IUPACN-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C19H15ClF2N4O4/c1-10(27)23-16-8-12(4-6-14(16)21)26-19(29)25(18(28)17(24-26)30-2)9-11-3-5-13(20)15(22)7-11/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyBQDMEJYNGXEHSW-UHFFFAOYSA-N
MW436.80 g/mol
LogP2.34
Rot. Bonds5

About N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (PubChem CID 25106292) has the molecular formula C19H15ClF2N4O4 and a molecular weight of 436.80 g/mol. Its IUPAC name is N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
PubChem CID25106292
Molecular FormulaC19H15ClF2N4O4
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC NameN-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C19H15ClF2N4O4/c1-10(27)23-16-8-12(4-6-14(16)21)26-19(29)25(18(28)17(24-26)30-2)9-11-3-5-13(20)15(22)7-11/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyBQDMEJYNGXEHSW-UHFFFAOYSA-N
XLogP2.34
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (CID 25106292) is N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is COc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(Cc2ccc(Cl)c(F)c2)c1=O.
What is the InChIKey of N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The InChIKey is BQDMEJYNGXEHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O4/c1-10(27)23-16-8-12(4-6-14(16)21)26-19(29)25(18(28)17(24-26)30-2)9-11-3-5-13(20)15(22)7-11/h3-8H,9H2,1-2H3,(H,23,27).
What are the key properties of N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide has a molecular weight of 436.80 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 25106292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).