(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol

C₂₆H₃₄F₂N₂O₃ — CID 56774392

About (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol (PubChem CID 56774392) has the molecular formula C₂₆H₃₄F₂N₂O₃ and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
• PubChem CID: 56774392
• Molecular Formula: C₂₆H₃₄F₂N₂O₃
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.25
• IUPAC Name: (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
• SMILES: CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H34F2N2O3/c1-18-10-12-30(13-11-18)25-23(33-24(17-31)26(25)32)16-29(14-19-2-6-21(27)7-3-19)15-20-4-8-22(28)9-5-20/h2-9,18,23-26,31-32H,10-17H2,1H3/t23-,24+,25+,26-/m1/s1
• InChIKey: FIWCUDWIKSXNDB-KEVKATSASA-N
• XLogP: 3.19
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?

The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol (CID 56774392) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol.

What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?

The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol is CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1.

What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?

The InChIKey is FIWCUDWIKSXNDB-KEVKATSASA-N. The full InChI is InChI=1S/C26H34F2N2O3/c1-18-10-12-30(13-11-18)25-23(33-24(17-31)26(25)32)16-29(14-19-2-6-21(27)7-3-19)15-20-4-8-22(28)9-5-20/h2-9,18,23-26,31-32H,10-17H2,1H3/t23-,24+,25+,26-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol has a molecular weight of 460.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol is sourced from PubChem (CID 56774392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56774392 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.