1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one

C26H30F3NO4 — CID 159740671

About 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one

1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one (PubChem CID 159740671) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
• PubChem CID: 159740671
• Molecular Formula: C26H30F3NO4
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.21
• IUPAC Name: 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC(O)(C(C)C)CC3)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C26H30F3NO4/c1-4-23(31)19-5-7-21(8-6-19)34-22-14-18(13-20(16-22)26(27,28)29)15-24(32)30-11-9-25(33,10-12-30)17(2)3/h5-8,13-14,16-17,33H,4,9-12,15H2,1-3H3
• InChIKey: HEMPTURJUVYDDJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The IUPAC name of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one (CID 159740671) is 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2cc(CC(=O)N3CCC(O)(C(C)C)CC3)cc(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The InChIKey is HEMPTURJUVYDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-4-23(31)19-5-7-21(8-6-19)34-22-14-18(13-20(16-22)26(27,28)29)15-24(32)30-11-9-25(33,10-12-30)17(2)3/h5-8,13-14,16-17,33H,4,9-12,15H2,1-3H3.

What are the key properties of 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one has a molecular weight of 477.52 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-(4-hydroxy-4-propan-2-ylpiperidin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 159740671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).