N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide

C20H19FN4O4 — CID 68704407

IUPACN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C20H19FN4O4/c1-13(26)22-17-12-15(8-9-16(17)21)25-20(28)24(19(27)18(23-25)29-2)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,22,26)
InChIKeyLDDULPIKCLXKGL-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.74
Rot. Bonds6

About N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide

N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide (PubChem CID 68704407) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
PubChem CID68704407
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC NameN-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
SMILESCOc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C20H19FN4O4/c1-13(26)22-17-12-15(8-9-16(17)21)25-20(28)24(19(27)18(23-25)29-2)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,22,26)
InChIKeyLDDULPIKCLXKGL-UHFFFAOYSA-N
XLogP1.74
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide (CID 68704407) is N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide is COc1nn(-c2ccc(F)c(NC(C)=O)c2)c(=O)n(CCc2ccccc2)c1=O.
What is the InChIKey of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
The InChIKey is LDDULPIKCLXKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-13(26)22-17-12-15(8-9-16(17)21)25-20(28)24(19(27)18(23-25)29-2)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,22,26).
What are the key properties of N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide?
N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide has a molecular weight of 398.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 68704407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).