benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

C25H30F3N3O8 — CID 171557658

About benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 171557658) has the molecular formula C25H30F3N3O8 and a molecular weight of 557.52 g/mol. Its IUPAC name is benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• PubChem CID: 171557658
• Molecular Formula: C25H30F3N3O8
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.20
• IUPAC Name: benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• SMILES: O=C(COCCOCC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H30F3N3O8/c26-25(27,28)20-10-17(6-7-29-20)31-18-13-38-19(24(35)23(18)34)11-30-21(32)14-36-8-9-37-15-22(33)39-12-16-4-2-1-3-5-16/h1-7,10,18-19,23-24,34-35H,8-9,11-15H2,(H,29,31)(H,30,32)/t18-,19+,23+,24-/m0/s1
• InChIKey: QSJULDYIKIAVGX-LUZMIZLMSA-N
• XLogP: 0.89
• TPSA: 148.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The IUPAC name of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (CID 171557658) is benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

What is the SMILES notation for benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The canonical SMILES for benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is O=C(COCCOCC(=O)OCc1ccccc1)NC[C@H]1OC[C@H](Nc2ccnc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.

What is the InChIKey of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The InChIKey is QSJULDYIKIAVGX-LUZMIZLMSA-N. The full InChI is InChI=1S/C25H30F3N3O8/c26-25(27,28)20-10-17(6-7-29-20)31-18-13-38-19(24(35)23(18)34)11-30-21(32)14-36-8-9-37-15-22(33)39-12-16-4-2-1-3-5-16/h1-7,10,18-19,23-24,34-35H,8-9,11-15H2,(H,29,31)(H,30,32)/t18-,19+,23+,24-/m0/s1.

What are the key properties of benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate has a molecular weight of 557.52 g/mol, XLogP of 0.89, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[2-(trifluoromethyl)-4-pyridinyl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 171557658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).