CBDZDGXUXDKEQO-UHFFFAOYSA-N

C₁₆H₁₂F₃N₅O₂ — CID 155712987

About CBDZDGXUXDKEQO-UHFFFAOYSA-N

CBDZDGXUXDKEQO-UHFFFAOYSA-N (PubChem CID 155712987) has the molecular formula C₁₆H₁₂F₃N₅O₂ and a molecular weight of 363.30 g/mol. Its IUPAC name is N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide.

Molecular Properties

• Compound Name: CBDZDGXUXDKEQO-UHFFFAOYSA-N
• PubChem CID: 155712987
• Molecular Formula: C₁₆H₁₂F₃N₅O₂
• Molecular Weight: 363.30 g/mol
• Exact Mass: 363.09
• IUPAC Name: N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide
• SMILES: N/C(=N/O)c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1
• InChI: InChI=1S/C16H12F3N5O2/c17-16(18,19)9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)14-22-23-15(26-14)13(20)24-25/h1-8,21,25H,(H2,20,24)
• InChIKey: CBDZDGXUXDKEQO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 109.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.30
LogP ≤ 5	3.59
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of CBDZDGXUXDKEQO-UHFFFAOYSA-N (CID 155712987) is N'-hydroxy-5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazole-2-carboximidamide.

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

The canonical SMILES for CBDZDGXUXDKEQO-UHFFFAOYSA-N is N/C(=N/O)c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1.

What is the InChIKey of CBDZDGXUXDKEQO-UHFFFAOYSA-N?

The InChIKey is CBDZDGXUXDKEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c17-16(18,19)9-5-7-10(8-6-9)21-12-4-2-1-3-11(12)14-22-23-15(26-14)13(20)24-25/h1-8,21,25H,(H2,20,24).

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

CBDZDGXUXDKEQO-UHFFFAOYSA-N has a molecular weight of 363.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CBDZDGXUXDKEQO-UHFFFAOYSA-N is sourced from PubChem (CID 155712987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155712987 — identifiers, structure, computed properties (public domain)

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