(3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C25H27ClF3N3O6 — CID 167424599

About (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 167424599) has the molecular formula C25H27ClF3N3O6 and a molecular weight of 563.99 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 167424599
• Molecular Formula: C25H27ClF3N3O6
• Molecular Weight: 563.99 g/mol
• Exact Mass: 563.19
• IUPAC Name: (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: [2H]C([2H])([2H])OC1[C@H]([C@H](OCc2ccc(Cl)cc2)[C@H](O)C([2H])([2H])[2H])OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C25H27ClF3N3O6/c1-12(34)23(37-11-13-3-5-15(26)6-4-13)25-24(36-2)21(22(35)19(10-33)38-25)32-9-18(30-31-32)14-7-16(27)20(29)17(28)8-14/h3-9,12,19,21-25,33-35H,10-11H2,1-2H3/t12-,19?,21+,22+,23-,24?,25+/m1/s1/i1D3,2D3
• InChIKey: NXMMAFYTRLVYCC-LYHSVVCLSA-N
• XLogP: 2.66
• TPSA: 119.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.99
LogP ≤ 5	2.66
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 (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 167424599) is (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is [2H]C([2H])([2H])OC1[C@H]([C@H](OCc2ccc(Cl)cc2)[C@H](O)C([2H])([2H])[2H])OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is NXMMAFYTRLVYCC-LYHSVVCLSA-N. The full InChI is InChI=1S/C25H27ClF3N3O6/c1-12(34)23(37-11-13-3-5-15(26)6-4-13)25-24(36-2)21(22(35)19(10-33)38-25)32-9-18(30-31-32)14-7-16(27)20(29)17(28)8-14/h3-9,12,19,21-25,33-35H,10-11H2,1-2H3/t12-,19?,21+,22+,23-,24?,25+/m1/s1/i1D3,2D3.

What are the key properties of (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 563.99 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(1R,2R)-1-[(4-chlorophenyl)methoxy]-3,3,3-trideuterio-2-hydroxypropyl]-2-(hydroxymethyl)-5-(trideuteriomethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 167424599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).