1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

C26H26F3N3O4 — CID 59492616

About 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (PubChem CID 59492616) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
• PubChem CID: 59492616
• Molecular Formula: C26H26F3N3O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
• SMILES: Cn1cc(-c2cc(OCC(=O)N3CCC(CO)CC3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
• InChI: InChI=1S/C26H26F3N3O4/c1-31-13-17(12-30-31)20-10-18(36-15-23(34)32-8-6-16(14-33)7-9-32)11-22-24(20)19-4-2-3-5-21(19)25(22,35)26(27,28)29/h2-5,10-13,16,33,35H,6-9,14-15H2,1H3
• InChIKey: QYRXEPKXMAXGSK-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?

The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (CID 59492616) is 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.

What is the SMILES notation for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?

The canonical SMILES for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is Cn1cc(-c2cc(OCC(=O)N3CCC(CO)CC3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.

What is the InChIKey of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?

The InChIKey is QYRXEPKXMAXGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-31-13-17(12-30-31)20-10-18(36-15-23(34)32-8-6-16(14-33)7-9-32)11-22-24(20)19-4-2-3-5-21(19)25(22,35)26(27,28)29/h2-5,10-13,16,33,35H,6-9,14-15H2,1H3.

What are the key properties of 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?

1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone has a molecular weight of 501.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is sourced from PubChem (CID 59492616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).