(2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide

C26H28ClF3N4O5 — CID 163435218

About (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide

(2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide (PubChem CID 163435218) has the molecular formula C26H28ClF3N4O5 and a molecular weight of 568.98 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide
• PubChem CID: 163435218
• Molecular Formula: C26H28ClF3N4O5
• Molecular Weight: 568.98 g/mol
• Exact Mass: 568.17
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide
• SMILES: CC1[C@H]([C@H](OCc2ccc(Cl)cc2)C(=O)N(C)C)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C26H28ClF3N4O5/c1-13-22(34-10-19(31-32-34)15-8-17(28)21(30)18(29)9-15)23(36)20(11-35)39-24(13)25(26(37)33(2)3)38-12-14-4-6-16(27)7-5-14/h4-10,13,20,22-25,35-36H,11-12H2,1-3H3/t13?,20?,22-,23+,24-,25+/m1/s1
• InChIKey: ATXNXCJBERIGBT-MLYXYHGYSA-N
• XLogP: 2.99
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.98
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide?

The IUPAC name of (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide (CID 163435218) is (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide.

What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide?

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide is CC1[C@H]([C@H](OCc2ccc(Cl)cc2)C(=O)N(C)C)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide?

The InChIKey is ATXNXCJBERIGBT-MLYXYHGYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O5/c1-13-22(34-10-19(31-32-34)15-8-17(28)21(30)18(29)9-15)23(36)20(11-35)39-24(13)25(26(37)33(2)3)38-12-14-4-6-16(27)7-5-14/h4-10,13,20,22-25,35-36H,11-12H2,1-3H3/t13?,20?,22-,23+,24-,25+/m1/s1.

What are the key properties of (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide?

(2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide has a molecular weight of 568.98 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methoxy]-2-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 163435218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).