4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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

C27H33F3N6O8 — CID 164519002

About 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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 164519002) has the molecular formula C27H33F3N6O8 and a molecular weight of 626.59 g/mol. Its IUPAC name is 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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: 164519002
• Molecular Formula: C27H33F3N6O8
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.23
• IUPAC Name: 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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: CNC(=O)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(C2CCN(C(=O)O)CC2)=NO1
• InChI: InChI=1S/C27H33F3N6O8/c1-31-22(38)12-42-26-20(9-15-8-18(33-44-15)13-2-4-35(5-3-13)27(40)41)43-21(11-37)25(39)24(26)36-10-19(32-34-36)14-6-16(28)23(30)17(29)7-14/h6-7,10,13,15,20-21,24-26,37,39H,2-5,8-9,11-12H2,1H3,(H,31,38)(H,40,41)/t15?,20-,21-,24+,25+,26+/m1/s1
• InChIKey: DHTGASBUAROSKA-QUUXEEPKSA-N
• XLogP: 1.08
• TPSA: 180.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
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)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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 164519002) is 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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 CNC(=O)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(C2CCN(C(=O)O)CC2)=NO1.

What is the InChIKey of 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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 DHTGASBUAROSKA-QUUXEEPKSA-N. The full InChI is InChI=1S/C27H33F3N6O8/c1-31-22(38)12-42-26-20(9-15-8-18(33-44-15)13-2-4-35(5-3-13)27(40)41)43-21(11-37)25(39)24(26)36-10-19(32-34-36)14-6-16(28)23(30)17(29)7-14/h6-7,10,13,15,20-21,24-26,37,39H,2-5,8-9,11-12H2,1H3,(H,31,38)(H,40,41)/t15?,20-,21-,24+,25+,26+/m1/s1.

What are the key properties of 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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 626.59 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[2-(methylamino)-2-oxoethoxy]-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 164519002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).