4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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

C26H30F5N5O7 — CID 164519036

About 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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 164519036) has the molecular formula C26H30F5N5O7 and a molecular weight of 619.54 g/mol. Its IUPAC name is 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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: 164519036
• Molecular Formula: C26H30F5N5O7
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.21
• IUPAC Name: 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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: O=C(O)N1CCC(C2=NOC(C[C@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3OCC(F)F)C2)CC1
• InChI: InChI=1S/C26H30F5N5O7/c27-15-5-13(6-16(28)22(15)31)18-9-36(34-32-18)23-24(38)20(10-37)42-19(25(23)41-11-21(29)30)8-14-7-17(33-43-14)12-1-3-35(4-2-12)26(39)40/h5-6,9,12,14,19-21,23-25,37-38H,1-4,7-8,10-11H2,(H,39,40)/t14?,19-,20-,23+,24+,25+/m1/s1
• InChIKey: CVCGKARESZXNCI-CUURGIPGSA-N
• XLogP: 2.60
• TPSA: 151.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	2.60
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 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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 164519036) is 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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 O=C(O)N1CCC(C2=NOC(C[C@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3OCC(F)F)C2)CC1.

What is the InChIKey of 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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 CVCGKARESZXNCI-CUURGIPGSA-N. The full InChI is InChI=1S/C26H30F5N5O7/c27-15-5-13(6-16(28)22(15)31)18-9-36(34-32-18)23-24(38)20(10-37)42-19(25(23)41-11-21(29)30)8-14-7-17(33-43-14)12-1-3-35(4-2-12)26(39)40/h5-6,9,12,14,19-21,23-25,37-38H,1-4,7-8,10-11H2,(H,39,40)/t14?,19-,20-,23+,24+,25+/m1/s1.

What are the key properties of 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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 619.54 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(2R,3R,4S,5R,6R)-3-(2,2-difluoroethoxy)-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 164519036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).