[(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate

C27H32F3N5O7 — CID 170691945

About [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate (PubChem CID 170691945) has the molecular formula C27H32F3N5O7 and a molecular weight of 595.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
• PubChem CID: 170691945
• Molecular Formula: C27H32F3N5O7
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NO[C@@H](C2CCN(C(C)=O)CC2)C1
• InChI: InChI=1S/C27H32F3N5O7/c1-13(37)34-5-3-15(4-6-34)21-9-17(32-42-21)10-22-27(40-14(2)38)25(26(39)23(12-36)41-22)35-11-20(31-33-35)16-7-18(28)24(30)19(29)8-16/h7-8,11,15,21-23,25-27,36,39H,3-6,9-10,12H2,1-2H3/t21-,22-,23-,25+,26+,27+/m1/s1
• InChIKey: LDPJNFUFDKRYBD-UBSPVUBISA-N
• XLogP: 1.75
• TPSA: 148.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	1.75
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-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate (CID 170691945) is [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1CC1=NO[C@@H](C2CCN(C(C)=O)CC2)C1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate?

The InChIKey is LDPJNFUFDKRYBD-UBSPVUBISA-N. The full InChI is InChI=1S/C27H32F3N5O7/c1-13(37)34-5-3-15(4-6-34)21-9-17(32-42-21)10-22-27(40-14(2)38)25(26(39)23(12-36)41-22)35-11-20(31-33-35)16-7-18(28)24(30)19(29)8-16/h7-8,11,15,21-23,25-27,36,39H,3-6,9-10,12H2,1-2H3/t21-,22-,23-,25+,26+,27+/m1/s1.

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

[(2R,3R,4S,5R,6R)-2-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate has a molecular weight of 595.58 g/mol, XLogP of 1.75, 7 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-[[(5R)-5-(1-acetylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]methyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 170691945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).