[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate

C20H15F3N4O3 — CID 86881229

IUPAC[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCc3cn(-c4ccc(C(F)(F)F)cn4)nn3)coc2c1
InChIInChI=1S/C20H15F3N4O3/c1-12-2-4-16-13(10-29-17(16)6-12)7-19(28)30-11-15-9-27(26-25-15)18-5-3-14(8-24-18)20(21,22)23/h2-6,8-10H,7,11H2,1H3
InChIKeyDKDKONGQMSBJJR-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.02
Rot. Bonds5

About [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate

[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 86881229) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID86881229
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCc3cn(-c4ccc(C(F)(F)F)cn4)nn3)coc2c1
InChIInChI=1S/C20H15F3N4O3/c1-12-2-4-16-13(10-29-17(16)6-12)7-19(28)30-11-15-9-27(26-25-15)18-5-3-14(8-24-18)20(21,22)23/h2-6,8-10H,7,11H2,1H3
InChIKeyDKDKONGQMSBJJR-UHFFFAOYSA-N
XLogP4.02
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate
CID 86881216
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8850024
6-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117185533
methyl 4-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 2418998
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7480699
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 55420569
(2,5-dimethylphenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902091
3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86911953
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901445

Frequently Asked Questions

What is the IUPAC name of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 86881229) is [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCc3cn(-c4ccc(C(F)(F)F)cn4)nn3)coc2c1.
What is the InChIKey of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is DKDKONGQMSBJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-12-2-4-16-13(10-29-17(16)6-12)7-19(28)30-11-15-9-27(26-25-15)18-5-3-14(8-24-18)20(21,22)23/h2-6,8-10H,7,11H2,1H3.
What are the key properties of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 416.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 86881229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).