ZBXBHOUSKQXNBH-UHFFFAOYSA-N

C₁₈H₁₃F₄N₃O₄S — CID 152622890

About ZBXBHOUSKQXNBH-UHFFFAOYSA-N

ZBXBHOUSKQXNBH-UHFFFAOYSA-N (PubChem CID 152622890) has the molecular formula C₁₈H₁₃F₄N₃O₄S and a molecular weight of 443.38 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: ZBXBHOUSKQXNBH-UHFFFAOYSA-N
• PubChem CID: 152622890
• Molecular Formula: C₁₈H₁₃F₄N₃O₄S
• Molecular Weight: 443.38 g/mol
• Exact Mass: 443.06
• IUPAC Name: 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccnc(F)c1
• InChI: InChI=1S/C18H13F4N3O4S/c1-10-9-17(10)15(26)24(16(27)25(17)12-6-7-23-14(19)8-12)11-2-4-13(5-3-11)30(28,29)18(20,21)22/h2-8,10H,9H2,1H3
• InChIKey: ZBXBHOUSKQXNBH-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 87.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.38
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZBXBHOUSKQXNBH-UHFFFAOYSA-N?

The IUPAC name of ZBXBHOUSKQXNBH-UHFFFAOYSA-N (CID 152622890) is 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for ZBXBHOUSKQXNBH-UHFFFAOYSA-N?

The canonical SMILES for ZBXBHOUSKQXNBH-UHFFFAOYSA-N is CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccnc(F)c1.

What is the InChIKey of ZBXBHOUSKQXNBH-UHFFFAOYSA-N?

The InChIKey is ZBXBHOUSKQXNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O4S/c1-10-9-17(10)15(26)24(16(27)25(17)12-6-7-23-14(19)8-12)11-2-4-13(5-3-11)30(28,29)18(20,21)22/h2-8,10H,9H2,1H3.

What are the key properties of ZBXBHOUSKQXNBH-UHFFFAOYSA-N?

ZBXBHOUSKQXNBH-UHFFFAOYSA-N has a molecular weight of 443.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ZBXBHOUSKQXNBH-UHFFFAOYSA-N is sourced from PubChem (CID 152622890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152622890 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.