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

C25H30F3N5O5 — CID 164943023

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

(2R,3R,4S,5R,6R)-6-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 164943023) has the molecular formula C25H30F3N5O5 and a molecular weight of 537.54 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-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-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 164943023
• Molecular Formula: C25H30F3N5O5
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.22
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-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(C2CCC(N)CC2)no1
• InChI: InChI=1S/C25H30F3N5O5/c1-36-25-20(9-15-8-18(31-38-15)12-2-4-14(29)5-3-12)37-21(11-34)24(35)23(25)33-10-19(30-32-33)13-6-16(26)22(28)17(27)7-13/h6-8,10,12,14,20-21,23-25,34-35H,2-5,9,11,29H2,1H3/t12?,14?,20-,21-,23+,24+,25+/m1/s1
• InChIKey: OMFAOTOZBNGHAB-BSEUHMDMSA-N
• XLogP: 2.25
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	2.25
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-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-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-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 164943023) is (2R,3R,4S,5R,6R)-6-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-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-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-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-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-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(C2CCC(N)CC2)no1.

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

The InChIKey is OMFAOTOZBNGHAB-BSEUHMDMSA-N. The full InChI is InChI=1S/C25H30F3N5O5/c1-36-25-20(9-15-8-18(31-38-15)12-2-4-14(29)5-3-12)37-21(11-34)24(35)23(25)33-10-19(30-32-33)13-6-16(26)22(28)17(27)7-13/h6-8,10,12,14,20-21,23-25,34-35H,2-5,9,11,29H2,1H3/t12?,14?,20-,21-,23+,24+,25+/m1/s1.

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

(2R,3R,4S,5R,6R)-6-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 537.54 g/mol, XLogP of 2.25, 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-[[3-(4-aminocyclohexyl)-1,2-oxazol-5-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 164943023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).