5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide

C22H31FN4O4 — CID 142335818

About 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide (PubChem CID 142335818) has the molecular formula C22H31FN4O4 and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide
• PubChem CID: 142335818
• Molecular Formula: C22H31FN4O4
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.23
• IUPAC Name: 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide
• SMILES: CC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)N[C@H](C)C=O
• InChI: InChI=1S/C22H31FN4O4/c1-12(2)8-15(6)31-19-10-18(27-22(30)26(7)20(25-27)13(3)4)17(23)9-16(19)21(29)24-14(5)11-28/h9-15H,8H2,1-7H3,(H,24,29)/t14-,15+/m1/s1
• InChIKey: JDDRYLMREDOGBW-CABCVRRESA-N
• XLogP: 2.96
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide?

The IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide (CID 142335818) is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide is CC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)N[C@H](C)C=O.

What is the InChIKey of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide?

The InChIKey is JDDRYLMREDOGBW-CABCVRRESA-N. The full InChI is InChI=1S/C22H31FN4O4/c1-12(2)8-15(6)31-19-10-18(27-22(30)26(7)20(25-27)13(3)4)17(23)9-16(19)21(29)24-14(5)11-28/h9-15H,8H2,1-7H3,(H,24,29)/t14-,15+/m1/s1.

What are the key properties of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide?

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide has a molecular weight of 434.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 142335818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).