N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C22H22FN5O4 — CID 55434990

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 55434990) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 55434990
• Molecular Formula: C22H22FN5O4
• Molecular Weight: 439.45 g/mol
• Exact Mass: 439.17
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
• SMILES: CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C22H22FN5O4/c1-3-27(13-20(29)25-16-6-9-18-19(12-16)32-11-10-31-18)22(30)21-24-14(2)28(26-21)17-7-4-15(23)5-8-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,29)
• InChIKey: UHSGUUPAJCNRKX-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 55434990) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1.

What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is UHSGUUPAJCNRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-3-27(13-20(29)25-16-6-9-18-19(12-16)32-11-10-31-18)22(30)21-24-14(2)28(26-21)17-7-4-15(23)5-8-17/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,29).

What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55434990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).