1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone

C19H24F3N3O4 — CID 56508736

About 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone

1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 56508736) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone
• PubChem CID: 56508736
• Molecular Formula: C19H24F3N3O4
• Molecular Weight: 415.41 g/mol
• Exact Mass: 415.17
• IUPAC Name: 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(C)=O)ccc1OCC(O)CN(C)Cc1nccn1CC(F)(F)F
• InChI: InChI=1S/C19H24F3N3O4/c1-13(26)14-4-5-16(17(8-14)28-3)29-11-15(27)9-24(2)10-18-23-6-7-25(18)12-19(20,21)22/h4-8,15,27H,9-12H2,1-3H3
• InChIKey: KQFLNGRAMSBERN-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.41
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone (CID 56508736) is 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)CN(C)Cc1nccn1CC(F)(F)F.

What is the InChIKey of 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone?

The InChIKey is KQFLNGRAMSBERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c1-13(26)14-4-5-16(17(8-14)28-3)29-11-15(27)9-24(2)10-18-23-6-7-25(18)12-19(20,21)22/h4-8,15,27H,9-12H2,1-3H3.

What are the key properties of 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone?

1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 415.41 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 56508736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).