(2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C23H25F3N4O6 — CID 170691975

About (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 170691975) has the molecular formula C23H25F3N4O6 and a molecular weight of 510.47 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 170691975
• Molecular Formula: C23H25F3N4O6
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.17
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2(O)CCC2)on1
• InChI: InChI=1S/C23H25F3N4O6/c1-34-22-16(7-12-8-18(36-28-12)23(33)3-2-4-23)35-17(10-31)21(32)20(22)30-9-15(27-29-30)11-5-13(24)19(26)14(25)6-11/h5-6,8-9,16-17,20-22,31-33H,2-4,7,10H2,1H3/t16-,17-,20+,21+,22+/m1/s1
• InChIKey: NJEZRFKUGJXTHR-MLMGXCOMSA-N
• XLogP: 1.64
• TPSA: 135.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	1.64
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,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 170691975) is (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2(O)CCC2)on1.

What is the InChIKey of (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is NJEZRFKUGJXTHR-MLMGXCOMSA-N. The full InChI is InChI=1S/C23H25F3N4O6/c1-34-22-16(7-12-8-18(36-28-12)23(33)3-2-4-23)35-17(10-31)21(32)20(22)30-9-15(27-29-30)11-5-13(24)19(26)14(25)6-11/h5-6,8-9,16-17,20-22,31-33H,2-4,7,10H2,1H3/t16-,17-,20+,21+,22+/m1/s1.

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

(2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 510.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-[[5-(1-hydroxycyclobutyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 170691975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).