(2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid

C24H24F3N3O7 — CID 154649799

About (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid

(2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid (PubChem CID 154649799) has the molecular formula C24H24F3N3O7 and a molecular weight of 523.46 g/mol. Its IUPAC name is (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid
• PubChem CID: 154649799
• Molecular Formula: C24H24F3N3O7
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.16
• IUPAC Name: (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid
• SMILES: Cc1ccc(CO[C@H](C(=O)O)[C@@H]2OC(CO)[C@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1
• InChI: InChI=1S/C24H24F3N3O7/c1-11-2-4-12(5-3-11)10-36-23(24(34)35)22-21(33)19(20(32)17(9-31)37-22)30-8-16(28-29-30)13-6-14(25)18(27)15(26)7-13/h2-8,17,19-23,31-33H,9-10H2,1H3,(H,34,35)/t17?,19?,20-,21?,22+,23-/m0/s1
• InChIKey: NCFPXIMPSZVTGM-WOUZKCHQSA-N
• XLogP: 1.36
• TPSA: 147.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
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 (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid?

The IUPAC name of (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid (CID 154649799) is (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid.

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

The canonical SMILES for (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid is Cc1ccc(CO[C@H](C(=O)O)[C@@H]2OC(CO)[C@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1.

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

The InChIKey is NCFPXIMPSZVTGM-WOUZKCHQSA-N. The full InChI is InChI=1S/C24H24F3N3O7/c1-11-2-4-12(5-3-11)10-36-23(24(34)35)22-21(33)19(20(32)17(9-31)37-22)30-8-16(28-29-30)13-6-14(25)18(27)15(26)7-13/h2-8,17,19-23,31-33H,9-10H2,1H3,(H,34,35)/t17?,19?,20-,21?,22+,23-/m0/s1.

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

(2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid has a molecular weight of 523.46 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methylphenyl)methoxy]acetic acid is sourced from PubChem (CID 154649799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).