2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide

C22H27FN4O3 — CID 91814105

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCC3CCN(c4ncc(F)cn4)CC3)c2O1
InChIInChI=1S/C22H27FN4O3/c1-22(2)10-16-4-3-5-18(20(16)30-22)29-14-19(28)24-11-15-6-8-27(9-7-15)21-25-12-17(23)13-26-21/h3-5,12-13,15H,6-11,14H2,1-2H3,(H,24,28)
InChIKeyODRHXAUUBCWFLD-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.74
Rot. Bonds6

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide (PubChem CID 91814105) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide
PubChem CID91814105
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCC3CCN(c4ncc(F)cn4)CC3)c2O1
InChIInChI=1S/C22H27FN4O3/c1-22(2)10-16-4-3-5-18(20(16)30-22)29-14-19(28)24-11-15-6-8-27(9-7-15)21-25-12-17(23)13-26-21/h3-5,12-13,15H,6-11,14H2,1-2H3,(H,24,28)
InChIKeyODRHXAUUBCWFLD-UHFFFAOYSA-N
XLogP2.74
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide (CID 91814105) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide is CC1(C)Cc2cccc(OCC(=O)NCC3CCN(c4ncc(F)cn4)CC3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide?
The InChIKey is ODRHXAUUBCWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-22(2)10-16-4-3-5-18(20(16)30-22)29-14-19(28)24-11-15-6-8-27(9-7-15)21-25-12-17(23)13-26-21/h3-5,12-13,15H,6-11,14H2,1-2H3,(H,24,28).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 91814105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).