4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C22H21F5N4O4 — CID 134469897

About 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134469897) has the molecular formula C22H21F5N4O4 and a molecular weight of 500.42 g/mol. Its IUPAC name is 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 134469897
• Molecular Formula: C22H21F5N4O4
• Molecular Weight: 500.42 g/mol
• Exact Mass: 500.15
• IUPAC Name: 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cccc3F)cc2F)c1=O
• InChI: InChI=1S/C22H21F5N4O4/c1-4-30-18(10-32)29-31(21(30)34)16-9-17(35-12(3)22(25,26)27)13(8-15(16)24)20(33)28-19-11(2)6-5-7-14(19)23/h5-9,12,32H,4,10H2,1-3H3,(H,28,33)/t12-/m0/s1
• InChIKey: TWUSBGSCIKWWLC-LBPRGKRZSA-N
• XLogP: 3.71
• TPSA: 98.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134469897) is 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cccc3F)cc2F)c1=O.

What is the InChIKey of 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is TWUSBGSCIKWWLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F5N4O4/c1-4-30-18(10-32)29-31(21(30)34)16-9-17(35-12(3)22(25,26)27)13(8-15(16)24)20(33)28-19-11(2)6-5-7-14(19)23/h5-9,12,32H,4,10H2,1-3H3,(H,28,33)/t12-/m0/s1.

What are the key properties of 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 500.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluoro-6-methylphenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134469897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).