2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

C22H21F3N4O3 — CID 45166485

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCc1nc(C)n(CC(=O)NCC2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)n1
InChIInChI=1S/C22H21F3N4O3/c1-13-27-14(2)29(28-13)12-21(30)26-11-19-10-17-8-16(6-7-20(17)31-19)15-4-3-5-18(9-15)32-22(23,24)25/h3-9,19H,10-12H2,1-2H3,(H,26,30)
InChIKeyGQKGEJVIHCGXLL-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.58
Rot. Bonds6

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 45166485) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
PubChem CID45166485
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCc1nc(C)n(CC(=O)NCC2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)n1
InChIInChI=1S/C22H21F3N4O3/c1-13-27-14(2)29(28-13)12-21(30)26-11-19-10-17-8-16(6-7-20(17)31-19)15-4-3-5-18(9-15)32-22(23,24)25/h3-9,19H,10-12H2,1-2H3,(H,26,30)
InChIKeyGQKGEJVIHCGXLL-UHFFFAOYSA-N
XLogP3.58
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (CID 45166485) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is Cc1nc(C)n(CC(=O)NCC2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The InChIKey is GQKGEJVIHCGXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-13-27-14(2)29(28-13)12-21(30)26-11-19-10-17-8-16(6-7-20(17)31-19)15-4-3-5-18(9-15)32-22(23,24)25/h3-9,19H,10-12H2,1-2H3,(H,26,30).
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 446.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 45166485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).