[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone

C29H27F3N4O5 — CID 166457239

About [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone (PubChem CID 166457239) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone
• PubChem CID: 166457239
• Molecular Formula: C29H27F3N4O5
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.19
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone
• SMILES: O=C(c1ccc2ccccc2c1)N1CCC[C@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O
• InChI: InChI=1S/C29H27F3N4O5/c30-20-11-19(12-21(31)24(20)32)22-13-36(34-33-22)25-26(38)23(14-37)41-29(27(25)39)8-3-9-35(15-29)28(40)18-7-6-16-4-1-2-5-17(16)10-18/h1-2,4-7,10-13,23,25-27,37-39H,3,8-9,14-15H2/t23-,25+,26+,27-,29-/m1/s1
• InChIKey: MSJNGRNFGOLJHZ-UIGAIOKKSA-N
• XLogP: 2.84
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone (CID 166457239) is [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)N1CCC[C@]2(C1)O[C@H](CO)[C@H](O)[C@H](n1cc(-c3cc(F)c(F)c(F)c3)nn1)[C@H]2O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone?

The InChIKey is MSJNGRNFGOLJHZ-UIGAIOKKSA-N. The full InChI is InChI=1S/C29H27F3N4O5/c30-20-11-19(12-21(31)24(20)32)22-13-36(34-33-22)25-26(38)23(14-37)41-29(27(25)39)8-3-9-35(15-29)28(40)18-7-6-16-4-1-2-5-17(16)10-18/h1-2,4-7,10-13,23,25-27,37-39H,3,8-9,14-15H2/t23-,25+,26+,27-,29-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone?

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone has a molecular weight of 568.55 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-1-oxa-8-azaspiro[5.5]undecan-8-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 166457239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).