ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate

C26H30F3N5O7 — CID 156643636

About ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate

ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate (PubChem CID 156643636) has the molecular formula C26H30F3N5O7 and a molecular weight of 581.55 g/mol. Its IUPAC name is ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 156643636
• Molecular Formula: C26H30F3N5O7
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.21
• IUPAC Name: ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(c2cc(C[C@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)no2)CC1
• InChI: InChI=1S/C26H30F3N5O7/c1-2-39-26(38)33-5-3-13(4-6-33)19-9-15(31-41-19)10-20-24(36)23(25(37)21(12-35)40-20)34-11-18(30-32-34)14-7-16(27)22(29)17(28)8-14/h7-9,11,13,20-21,23-25,35-37H,2-6,10,12H2,1H3/t20-,21-,23-,24+,25+/m1/s1
• InChIKey: ZOAXOEWRKDJKFE-XUSKWMGMSA-N
• XLogP: 1.95
• TPSA: 156.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	1.95
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 ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate (CID 156643636) is ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cc(C[C@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)no2)CC1.

What is the InChIKey of ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

The InChIKey is ZOAXOEWRKDJKFE-XUSKWMGMSA-N. The full InChI is InChI=1S/C26H30F3N5O7/c1-2-39-26(38)33-5-3-13(4-6-33)19-9-15(31-41-19)10-20-24(36)23(25(37)21(12-35)40-20)34-11-18(30-32-34)14-7-16(27)22(29)17(28)8-14/h7-9,11,13,20-21,23-25,35-37H,2-6,10,12H2,1H3/t20-,21-,23-,24+,25+/m1/s1.

What are the key properties of ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate?

ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate has a molecular weight of 581.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156643636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).