4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid

C26H30F3N5O8 — CID 164518992

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

4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid (PubChem CID 164518992) has the molecular formula C26H30F3N5O8 and a molecular weight of 597.55 g/mol. Its IUPAC name is 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
• PubChem CID: 164518992
• Molecular Formula: C26H30F3N5O8
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.20
• IUPAC Name: 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
• 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]1CC1CC(C2CCN(C(=O)O)CC2)=NO1
• InChI: InChI=1S/C26H30F3N5O8/c1-12(36)40-25-20(9-15-8-18(31-42-15)13-2-4-33(5-3-13)26(38)39)41-21(11-35)24(37)23(25)34-10-19(30-32-34)14-6-16(27)22(29)17(28)7-14/h6-7,10,13,15,20-21,23-25,35,37H,2-5,8-9,11H2,1H3,(H,38,39)/t15?,20-,21-,23+,24+,25+/m1/s1
• InChIKey: CWYFXGZADUTGSR-LMACAYBLSA-N
• XLogP: 1.88
• TPSA: 168.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
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 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid (CID 164518992) is 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid 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]1CC1CC(C2CCN(C(=O)O)CC2)=NO1.

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

The InChIKey is CWYFXGZADUTGSR-LMACAYBLSA-N. The full InChI is InChI=1S/C26H30F3N5O8/c1-12(36)40-25-20(9-15-8-18(31-42-15)13-2-4-33(5-3-13)26(38)39)41-21(11-35)24(37)23(25)34-10-19(30-32-34)14-6-16(27)22(29)17(28)7-14/h6-7,10,13,15,20-21,23-25,35,37H,2-5,8-9,11H2,1H3,(H,38,39)/t15?,20-,21-,23+,24+,25+/m1/s1.

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

4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid has a molecular weight of 597.55 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(2R,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 164518992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).