4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide

C26H41FN4O5 — CID 134469869

About 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide

4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide (PubChem CID 134469869) has the molecular formula C26H41FN4O5 and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide
• PubChem CID: 134469869
• Molecular Formula: C26H41FN4O5
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.31
• IUPAC Name: 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide
• SMILES: CCC[C@H](C)Oc1cc(-n2nc(C(C)OC(C)OCC)n(C)c2=O)c(F)cc1C(=O)NC(CC)CC
• InChI: InChI=1S/C26H41FN4O5/c1-9-13-16(5)35-23-15-22(21(27)14-20(23)25(32)28-19(10-2)11-3)31-26(33)30(8)24(29-31)17(6)36-18(7)34-12-4/h14-19H,9-13H2,1-8H3,(H,28,32)/t16-,17?,18?/m0/s1
• InChIKey: LKCDUBUXKDNDSW-AOCRQIFASA-N
• XLogP: 4.66
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide?

The IUPAC name of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide (CID 134469869) is 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide.

What is the SMILES notation for 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide?

The canonical SMILES for 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide is CCC[C@H](C)Oc1cc(-n2nc(C(C)OC(C)OCC)n(C)c2=O)c(F)cc1C(=O)NC(CC)CC.

What is the InChIKey of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide?

The InChIKey is LKCDUBUXKDNDSW-AOCRQIFASA-N. The full InChI is InChI=1S/C26H41FN4O5/c1-9-13-16(5)35-23-15-22(21(27)14-20(23)25(32)28-19(10-2)11-3)31-26(33)30(8)24(29-31)17(6)36-18(7)34-12-4/h14-19H,9-13H2,1-8H3,(H,28,32)/t16-,17?,18?/m0/s1.

What are the key properties of 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide?

4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide has a molecular weight of 508.64 g/mol, XLogP of 4.66, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide is sourced from PubChem (CID 134469869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).