WNQLEGRWOASEKE-WLHGVMLRSA-N

C₂₇H₂₉F₃N₂O₆ — CID 21078110

About WNQLEGRWOASEKE-WLHGVMLRSA-N

WNQLEGRWOASEKE-WLHGVMLRSA-N (PubChem CID 21078110) has the molecular formula C₂₇H₂₉F₃N₂O₆ and a molecular weight of 534.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: WNQLEGRWOASEKE-WLHGVMLRSA-N
• PubChem CID: 21078110
• Molecular Formula: C₂₇H₂₉F₃N₂O₆
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.20
• IUPAC Name: (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
• SMILES: O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C23H25F3N2O2.C4H4O4/c24-23(25,26)19-5-7-20(8-6-19)30-14-13-27-11-9-17(10-12-27)15-28-16-18-3-1-2-4-21(18)22(28)29;5-3(6)1-2-4(7)8/h1-8,17H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: WNQLEGRWOASEKE-WLHGVMLRSA-N
• XLogP: 4.16
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of WNQLEGRWOASEKE-WLHGVMLRSA-N?

The IUPAC name of WNQLEGRWOASEKE-WLHGVMLRSA-N (CID 21078110) is (E)-but-2-enedioic acid;2-[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for WNQLEGRWOASEKE-WLHGVMLRSA-N?

The canonical SMILES for WNQLEGRWOASEKE-WLHGVMLRSA-N is O=C(O)/C=C/C(=O)O.O=C1c2ccccc2CN1CC1CCN(CCOc2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of WNQLEGRWOASEKE-WLHGVMLRSA-N?

The InChIKey is WNQLEGRWOASEKE-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H25F3N2O2.C4H4O4/c24-23(25,26)19-5-7-20(8-6-19)30-14-13-27-11-9-17(10-12-27)15-28-16-18-3-1-2-4-21(18)22(28)29;5-3(6)1-2-4(7)8/h1-8,17H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of WNQLEGRWOASEKE-WLHGVMLRSA-N?

WNQLEGRWOASEKE-WLHGVMLRSA-N has a molecular weight of 534.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for WNQLEGRWOASEKE-WLHGVMLRSA-N is sourced from PubChem (CID 21078110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21078110 — identifiers, structure, computed properties (public domain)

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