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

C30H34F3N7O4 — CID 176862321

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 176862321) has the molecular formula C30H34F3N7O4 and a molecular weight of 613.64 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 176862321
• Molecular Formula: C30H34F3N7O4
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.26
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-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]1Cn1cc(C2CCN(c3ccccc3C)CC2)nn1
• InChI: InChI=1S/C30H34F3N7O4/c1-17-5-3-4-6-24(17)38-9-7-18(8-10-38)22-13-39(36-34-22)15-25-30(43-2)28(29(42)26(16-41)44-25)40-14-23(35-37-40)19-11-20(31)27(33)21(32)12-19/h3-6,11-14,18,25-26,28-30,41-42H,7-10,15-16H2,1-2H3/t25-,26-,28+,29+,30+/m1/s1
• InChIKey: LVSIATQHLXHVQK-NKPFXSPFSA-N
• XLogP: 3.02
• TPSA: 123.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 176862321) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-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]1Cn1cc(C2CCN(c3ccccc3C)CC2)nn1.

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

The InChIKey is LVSIATQHLXHVQK-NKPFXSPFSA-N. The full InChI is InChI=1S/C30H34F3N7O4/c1-17-5-3-4-6-24(17)38-9-7-18(8-10-38)22-13-39(36-34-22)15-25-30(43-2)28(29(42)26(16-41)44-25)40-14-23(35-37-40)19-11-20(31)27(33)21(32)12-19/h3-6,11-14,18,25-26,28-30,41-42H,7-10,15-16H2,1-2H3/t25-,26-,28+,29+,30+/m1/s1.

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 613.64 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-methoxy-6-[[4-[1-(2-methylphenyl)piperidin-4-yl]triazol-1-yl]methyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 176862321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).