[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate

C31H51F4N3O10 — CID 164773797

About [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate

[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate (PubChem CID 164773797) has the molecular formula C31H51F4N3O10 and a molecular weight of 701.75 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate
• PubChem CID: 164773797
• Molecular Formula: C31H51F4N3O10
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.35
• IUPAC Name: [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate
• SMILES: O=C(CC1CCC(OCCCC2CCN(C(=O)OC3(C(F)(F)F)COC3)CC2)CC1F)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1
• InChI: InChI=1S/C31H51F4N3O10/c32-23-11-22(47-9-1-2-19-5-7-37(8-6-19)29(45)48-30(17-46-18-30)31(33,34)35)4-3-21(23)10-26(42)38-14-20(15-38)12-36-13-24(40)27(43)28(44)25(41)16-39/h19-25,27-28,36,39-41,43-44H,1-18H2/t21?,22?,23?,24-,25+,27+,28+/m0/s1
• InChIKey: RICNWNJWUOWUIQ-APJBARPNSA-N
• XLogP: 0.34
• TPSA: 181.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate?

The IUPAC name of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate (CID 164773797) is [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate.

What is the SMILES notation for [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate?

The canonical SMILES for [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate is O=C(CC1CCC(OCCCC2CCN(C(=O)OC3(C(F)(F)F)COC3)CC2)CC1F)N1CC(CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1.

What is the InChIKey of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate?

The InChIKey is RICNWNJWUOWUIQ-APJBARPNSA-N. The full InChI is InChI=1S/C31H51F4N3O10/c32-23-11-22(47-9-1-2-19-5-7-37(8-6-19)29(45)48-30(17-46-18-30)31(33,34)35)4-3-21(23)10-26(42)38-14-20(15-38)12-36-13-24(40)27(43)28(44)25(41)16-39/h19-25,27-28,36,39-41,43-44H,1-18H2/t21?,22?,23?,24-,25+,27+,28+/m0/s1.

What are the key properties of [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate?

[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate has a molecular weight of 701.75 g/mol, XLogP of 0.34, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3-fluoro-4-[2-oxo-2-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethyl]cyclohexyl]oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 164773797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).