5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide

C23H26F2N4O4 — CID 155338593

IUPAC5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1cc(-n2nc(CO)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1F
InChIInChI=1S/C23H26F2N4O4/c1-5-7-14(3)33-19-11-18(29-23(32)28(4)20(12-30)27-29)17(25)10-15(19)22(31)26-21-13(2)8-6-9-16(21)24/h6,8-11,14,30H,5,7,12H2,1-4H3,(H,26,31)
InChIKeyMVDYKZWLDQLEEY-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.47
Rot. Bonds8

About 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide

5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide (PubChem CID 155338593) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide.

Molecular Properties

Compound Name5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
PubChem CID155338593
Molecular FormulaC23H26F2N4O4
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
SMILESCCCC(C)Oc1cc(-n2nc(CO)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1F
InChIInChI=1S/C23H26F2N4O4/c1-5-7-14(3)33-19-11-18(29-23(32)28(4)20(12-30)27-29)17(25)10-15(19)22(31)26-21-13(2)8-6-9-16(21)24/h6,8-11,14,30H,5,7,12H2,1-4H3,(H,26,31)
InChIKeyMVDYKZWLDQLEEY-UHFFFAOYSA-N
XLogP3.47
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide?
The IUPAC name of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide (CID 155338593) is 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide.
What is the SMILES notation for 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide?
The canonical SMILES for 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide is CCCC(C)Oc1cc(-n2nc(CO)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1F.
What is the InChIKey of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide?
The InChIKey is MVDYKZWLDQLEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c1-5-7-14(3)33-19-11-18(29-23(32)28(4)20(12-30)27-29)17(25)10-15(19)22(31)26-21-13(2)8-6-9-16(21)24/h6,8-11,14,30H,5,7,12H2,1-4H3,(H,26,31).
What are the key properties of 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide?
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide has a molecular weight of 460.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide is sourced from PubChem (CID 155338593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).