1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone

C33H32F3N3O4 — CID 19958680

About 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone

1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone (PubChem CID 19958680) has the molecular formula C33H32F3N3O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone
• PubChem CID: 19958680
• Molecular Formula: C33H32F3N3O4
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.23
• IUPAC Name: 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone
• SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2ccccc2/C=C/c2cc(C(F)(F)F)no2)CC1
• InChI: InChI=1S/C33H32F3N3O4/c34-33(35,36)30-21-28(43-37-30)16-15-24-9-7-8-14-29(24)42-23-27(40)22-38-17-19-39(20-18-38)32(41)31(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-16,21,27,31,40H,17-20,22-23H2/b16-15+
• InChIKey: FYTZMGZVGXFEER-FOCLMDBBSA-N
• XLogP: 5.58
• TPSA: 79.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?

The IUPAC name of 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone (CID 19958680) is 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone.

What is the SMILES notation for 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?

The canonical SMILES for 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2ccccc2/C=C/c2cc(C(F)(F)F)no2)CC1.

What is the InChIKey of 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?

The InChIKey is FYTZMGZVGXFEER-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H32F3N3O4/c34-33(35,36)30-21-28(43-37-30)16-15-24-9-7-8-14-29(24)42-23-27(40)22-38-17-19-39(20-18-38)32(41)31(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-16,21,27,31,40H,17-20,22-23H2/b16-15+.

What are the key properties of 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone?

1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 591.63 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-3-[2-[(E)-2-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propyl]piperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 19958680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).