2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide

C25H25F3N4O6 — CID 174231518

About 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide

2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide (PubChem CID 174231518) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide
• PubChem CID: 174231518
• Molecular Formula: C25H25F3N4O6
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide
• SMILES: O=C(CO[C@@H]1[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@]12CCCO2)Nc1ccccc1
• InChI: InChI=1S/C25H25F3N4O6/c26-16-9-14(10-17(27)21(16)28)18-11-32(31-30-18)22-23(35)19(12-33)38-25(7-4-8-37-25)24(22)36-13-20(34)29-15-5-2-1-3-6-15/h1-3,5-6,9-11,19,22-24,33,35H,4,7-8,12-13H2,(H,29,34)/t19-,22-,23+,24-,25-/m1/s1
• InChIKey: IRYXFWVJKVFXJO-HYOIWIKGSA-N
• XLogP: 2.19
• TPSA: 127.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide?

The IUPAC name of 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide (CID 174231518) is 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide.

What is the SMILES notation for 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide?

The canonical SMILES for 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide is O=C(CO[C@@H]1[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@]12CCCO2)Nc1ccccc1.

What is the InChIKey of 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide?

The InChIKey is IRYXFWVJKVFXJO-HYOIWIKGSA-N. The full InChI is InChI=1S/C25H25F3N4O6/c26-16-9-14(10-17(27)21(16)28)18-11-32(31-30-18)22-23(35)19(12-33)38-25(7-4-8-37-25)24(22)36-13-20(34)29-15-5-2-1-3-6-15/h1-3,5-6,9-11,19,22-24,33,35H,4,7-8,12-13H2,(H,29,34)/t19-,22-,23+,24-,25-/m1/s1.

What are the key properties of 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide?

2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide has a molecular weight of 534.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R,7R,8R,9R,10R)-8-hydroxy-7-(hydroxymethyl)-9-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1,6-dioxaspiro[4.5]decan-10-yl]oxy]-N-phenylacetamide is sourced from PubChem (CID 174231518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).