YJWBOMWJPNSWFB-WMZOPIPTSA-N

C₂₃H₂₁F₆N₅O₃ — CID 121266354

About YJWBOMWJPNSWFB-WMZOPIPTSA-N

YJWBOMWJPNSWFB-WMZOPIPTSA-N (PubChem CID 121266354) has the molecular formula C₂₃H₂₁F₆N₅O₃ and a molecular weight of 529.44 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: YJWBOMWJPNSWFB-WMZOPIPTSA-N
• PubChem CID: 121266354
• Molecular Formula: C₂₃H₂₁F₆N₅O₃
• Molecular Weight: 529.44 g/mol
• Exact Mass: 529.15
• IUPAC Name: (2S,3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CC[C@H](O)[C@H]1c1nc(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C23H21F6N5O3/c24-22(25,26)14-4-1-12(2-5-14)8-10-36-17-6-3-13(11-15(17)23(27,28)29)19-32-20(37-33-19)18-16(35)7-9-34(18)21(30)31/h1-6,11,16,18,35H,7-10H2,(H3,30,31)/t16-,18-/m0/s1
• InChIKey: YJWBOMWJPNSWFB-WMZOPIPTSA-N
• XLogP: 4.40
• TPSA: 121.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.44
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of YJWBOMWJPNSWFB-WMZOPIPTSA-N?

The IUPAC name of YJWBOMWJPNSWFB-WMZOPIPTSA-N (CID 121266354) is (2S,3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for YJWBOMWJPNSWFB-WMZOPIPTSA-N?

The canonical SMILES for YJWBOMWJPNSWFB-WMZOPIPTSA-N is [H]/N=C(\N)N1CC[C@H](O)[C@H]1c1nc(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1.

What is the InChIKey of YJWBOMWJPNSWFB-WMZOPIPTSA-N?

The InChIKey is YJWBOMWJPNSWFB-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H21F6N5O3/c24-22(25,26)14-4-1-12(2-5-14)8-10-36-17-6-3-13(11-15(17)23(27,28)29)19-32-20(37-33-19)18-16(35)7-9-34(18)21(30)31/h1-6,11,16,18,35H,7-10H2,(H3,30,31)/t16-,18-/m0/s1.

What are the key properties of YJWBOMWJPNSWFB-WMZOPIPTSA-N?

YJWBOMWJPNSWFB-WMZOPIPTSA-N has a molecular weight of 529.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for YJWBOMWJPNSWFB-WMZOPIPTSA-N is sourced from PubChem (CID 121266354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121266354 — identifiers, structure, computed properties (public domain)

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