(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one

C25H25F4N3O6 — CID 163682172

About (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one

(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one (PubChem CID 163682172) has the molecular formula C25H25F4N3O6 and a molecular weight of 539.48 g/mol. Its IUPAC name is (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one
• PubChem CID: 163682172
• Molecular Formula: C25H25F4N3O6
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.17
• IUPAC Name: (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one
• SMILES: CCC(=O)[C@@H](OCc1ccc(F)cc1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C25H25F4N3O6/c1-2-18(34)24(37-11-12-3-5-14(26)6-4-12)25-23(36)21(22(35)19(10-33)38-25)32-9-17(30-31-32)13-7-15(27)20(29)16(28)8-13/h3-9,19,21-25,33,35-36H,2,10-11H2,1H3/t19?,21-,22-,23?,24+,25+/m0/s1
• InChIKey: JLSXZFPLERFYFB-KHAPHURPSA-N
• XLogP: 2.09
• TPSA: 126.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one?

The IUPAC name of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one (CID 163682172) is (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one.

What is the SMILES notation for (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one?

The canonical SMILES for (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one is CCC(=O)[C@@H](OCc1ccc(F)cc1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one?

The InChIKey is JLSXZFPLERFYFB-KHAPHURPSA-N. The full InChI is InChI=1S/C25H25F4N3O6/c1-2-18(34)24(37-11-12-3-5-14(26)6-4-12)25-23(36)21(22(35)19(10-33)38-25)32-9-17(30-31-32)13-7-15(27)20(29)16(28)8-13/h3-9,19,21-25,33,35-36H,2,10-11H2,1H3/t19?,21-,22-,23?,24+,25+/m0/s1.

What are the key properties of (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one?

(1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one has a molecular weight of 539.48 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1-[(4-fluorophenyl)methoxy]butan-2-one is sourced from PubChem (CID 163682172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).