2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C26H20F4N4O2 — CID 157242466

About 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 157242466) has the molecular formula C26H20F4N4O2 and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 157242466
• Molecular Formula: C26H20F4N4O2
• Molecular Weight: 496.46 g/mol
• Exact Mass: 496.15
• IUPAC Name: 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: O=C(Cc1ccc(-c2cnc(Cc3ccccc3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
• InChI: InChI=1S/C26H20F4N4O2/c27-20-11-17(19-14-31-22(32-15-19)10-16-4-2-1-3-5-16)6-7-18(20)12-24(35)33-23-13-21(36-34-23)25(8-9-25)26(28,29)30/h1-7,11,13-15H,8-10,12H2,(H,33,34,35)
• InChIKey: BHJFDVIQNOURBL-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 157242466) is 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is O=C(Cc1ccc(-c2cnc(Cc3ccccc3)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.

What is the InChIKey of 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is BHJFDVIQNOURBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O2/c27-20-11-17(19-14-31-22(32-15-19)10-16-4-2-1-3-5-16)6-7-18(20)12-24(35)33-23-13-21(36-34-23)25(8-9-25)26(28,29)30/h1-7,11,13-15H,8-10,12H2,(H,33,34,35).

What are the key properties of 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 496.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-benzylpyrimidin-5-yl)-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 157242466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).