(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C25H25F3N4O6 — CID 170691992

About (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 170691992) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 170691992
• Molecular Formula: C25H25F3N4O6
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.17
• IUPAC Name: (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: COc1ccc(C2=NO[C@@H](C[C@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)C2)cc1
• InChI: InChI=1S/C25H25F3N4O6/c1-36-14-4-2-12(3-5-14)18-8-15(38-30-18)9-20-24(34)23(25(35)21(11-33)37-20)32-10-19(29-31-32)13-6-16(26)22(28)17(27)7-13/h2-7,10,15,20-21,23-25,33-35H,8-9,11H2,1H3/t15-,20-,21-,23-,24+,25+/m1/s1
• InChIKey: BUOSJHLBNQUHEC-LJFJTIRRSA-N
• XLogP: 1.98
• TPSA: 131.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 170691992) is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is COc1ccc(C2=NO[C@@H](C[C@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)C2)cc1.

What is the InChIKey of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is BUOSJHLBNQUHEC-LJFJTIRRSA-N. The full InChI is InChI=1S/C25H25F3N4O6/c1-36-14-4-2-12(3-5-14)18-8-15(38-30-18)9-20-24(34)23(25(35)21(11-33)37-20)32-10-19(29-31-32)13-6-16(26)22(28)17(27)7-13/h2-7,10,15,20-21,23-25,33-35H,8-9,11H2,1H3/t15-,20-,21-,23-,24+,25+/m1/s1.

What are the key properties of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 534.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 170691992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).