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

C25H31F3N4O5 — CID 170691957

About (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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-cyclohexyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 170691957) has the molecular formula C25H31F3N4O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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-cyclohexyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 170691957
• Molecular Formula: C25H31F3N4O5
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.22
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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(C2CCCCC2)=NO1
• InChI: InChI=1S/C25H31F3N4O5/c1-35-25-20(10-15-9-18(30-37-15)13-5-3-2-4-6-13)36-21(12-33)24(34)23(25)32-11-19(29-31-32)14-7-16(26)22(28)17(27)8-14/h7-8,11,13,15,20-21,23-25,33-34H,2-6,9-10,12H2,1H3/t15?,20-,21-,23+,24+,25+/m1/s1
• InChIKey: JHEPCDJCTVSHHX-LMACAYBLSA-N
• XLogP: 3.15
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
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 (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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-cyclohexyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 170691957) is (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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-cyclohexyl-4,5-dihydro-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-cyclohexyl-4,5-dihydro-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(C2CCCCC2)=NO1.

What is the InChIKey of (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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 JHEPCDJCTVSHHX-LMACAYBLSA-N. The full InChI is InChI=1S/C25H31F3N4O5/c1-35-25-20(10-15-9-18(30-37-15)13-5-3-2-4-6-13)36-21(12-33)24(34)23(25)32-11-19(29-31-32)14-7-16(26)22(28)17(27)8-14/h7-8,11,13,15,20-21,23-25,33-34H,2-6,9-10,12H2,1H3/t15?,20-,21-,23+,24+,25+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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-cyclohexyl-4,5-dihydro-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 524.54 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-[(3-cyclohexyl-4,5-dihydro-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 170691957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).