(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C23H37ClF3N3O4 — CID 165180208

About (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 165180208) has the molecular formula C23H37ClF3N3O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
• PubChem CID: 165180208
• Molecular Formula: C23H37ClF3N3O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.24
• IUPAC Name: (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
• SMILES: NCCCCCCCCCCCOC[C@H]1OC[C@H](Nc2nccc(Cl)c2C(F)(F)F)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C23H37ClF3N3O4/c24-16-10-12-29-22(19(16)23(25,26)27)30-17-14-34-18(21(32)20(17)31)15-33-13-9-7-5-3-1-2-4-6-8-11-28/h10,12,17-18,20-21,31-32H,1-9,11,13-15,28H2,(H,29,30)/t17-,18+,20+,21-/m0/s1
• InChIKey: PYTWGYRRSHAAJI-ZSXPUABSSA-N
• XLogP: 4.14
• TPSA: 109.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 165180208) is (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is NCCCCCCCCCCCOC[C@H]1OC[C@H](Nc2nccc(Cl)c2C(F)(F)F)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

The InChIKey is PYTWGYRRSHAAJI-ZSXPUABSSA-N. The full InChI is InChI=1S/C23H37ClF3N3O4/c24-16-10-12-29-22(19(16)23(25,26)27)30-17-14-34-18(21(32)20(17)31)15-33-13-9-7-5-3-1-2-4-6-8-11-28/h10,12,17-18,20-21,31-32H,1-9,11,13-15,28H2,(H,29,30)/t17-,18+,20+,21-/m0/s1.

What are the key properties of (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

(2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 512.01 g/mol, XLogP of 4.14, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-(11-aminoundecoxymethyl)-5-[[4-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).