2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

C21H16F3N3O2 — CID 45176529

About 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (PubChem CID 45176529) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
• PubChem CID: 45176529
• Molecular Formula: C21H16F3N3O2
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.12
• IUPAC Name: 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
• SMILES: O=C(Cc1ccc(F)c(F)c1)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1
• InChI: InChI=1S/C21H16F3N3O2/c22-15-5-13-6-16(29-21(13)17(7-15)14-8-25-11-26-9-14)10-27-20(28)4-12-1-2-18(23)19(24)3-12/h1-3,5,7-9,11,16H,4,6,10H2,(H,27,28)
• InChIKey: GKTNMJJKIXFNAV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (CID 45176529) is 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is O=C(Cc1ccc(F)c(F)c1)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1.

What is the InChIKey of 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

The InChIKey is GKTNMJJKIXFNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-15-5-13-6-16(29-21(13)17(7-15)14-8-25-11-26-9-14)10-27-20(28)4-12-1-2-18(23)19(24)3-12/h1-3,5,7-9,11,16H,4,6,10H2,(H,27,28).

What are the key properties of 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?

2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide has a molecular weight of 399.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is sourced from PubChem (CID 45176529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).