2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

C25H28F3N3O6 — CID 117077196

About 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117077196) has the molecular formula C25H28F3N3O6 and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117077196
• Molecular Formula: C25H28F3N3O6
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN(CCCO)C(=O)C(O)c2ccc(-c3cn[nH]c3C)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27N3O4.C2HF3O2/c1-16-21(14-24-25-16)18-7-9-19(10-8-18)22(28)23(29)26(11-4-12-27)15-17-5-3-6-20(13-17)30-2;3-2(4,5)1(6)7/h3,5-10,13-14,22,27-28H,4,11-12,15H2,1-2H3,(H,24,25);(H,6,7)
• InChIKey: GQNHORPJVSNXDH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 135.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 117077196) is 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is COc1cccc(CN(CCCO)C(=O)C(O)c2ccc(-c3cn[nH]c3C)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is GQNHORPJVSNXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.C2HF3O2/c1-16-21(14-24-25-16)18-7-9-19(10-8-18)22(28)23(29)26(11-4-12-27)15-17-5-3-6-20(13-17)30-2;3-2(4,5)1(6)7/h3,5-10,13-14,22,27-28H,4,11-12,15H2,1-2H3,(H,24,25);(H,6,7).

What are the key properties of 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?

2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 523.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).