N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid

C20H20F3N3O5 — CID 154885804

About N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid

N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 154885804) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 154885804
• Molecular Formula: C20H20F3N3O5
• Molecular Weight: 439.39 g/mol
• Exact Mass: 439.14
• IUPAC Name: N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(CNC(=O)C(C)n2c(=O)oc3ccccc32)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19N3O3.C2HF3O2/c1-3-13-8-9-14(19-10-13)11-20-17(22)12(2)21-15-6-4-5-7-16(15)24-18(21)23;3-2(4,5)1(6)7/h4-10,12H,3,11H2,1-2H3,(H,20,22);(H,6,7)
• InChIKey: WXCFYFGPXBUPRR-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.39
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid (CID 154885804) is N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid is CCc1ccc(CNC(=O)C(C)n2c(=O)oc3ccccc32)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is WXCFYFGPXBUPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C2HF3O2/c1-3-13-8-9-14(19-10-13)11-20-17(22)12(2)21-15-6-4-5-7-16(15)24-18(21)23;3-2(4,5)1(6)7/h4-10,12H,3,11H2,1-2H3,(H,20,22);(H,6,7).

What are the key properties of N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid?

N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-ethyl-2-pyridinyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).