DZYUURBZQHMSNG-UHFFFAOYSA-N

C₂₄H₁₇F₃N₂O₄ — CID 121271549

About DZYUURBZQHMSNG-UHFFFAOYSA-N

DZYUURBZQHMSNG-UHFFFAOYSA-N (PubChem CID 121271549) has the molecular formula C₂₄H₁₇F₃N₂O₄ and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: DZYUURBZQHMSNG-UHFFFAOYSA-N
• PubChem CID: 121271549
• Molecular Formula: C₂₄H₁₇F₃N₂O₄
• Molecular Weight: 454.40 g/mol
• Exact Mass: 454.11
• IUPAC Name: ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
• SMILES: CCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cccc(C(N)=O)n2)c1
• InChI: InChI=1S/C24H17F3N2O4/c1-2-33-23(32)16-9-7-14(18(12-16)20-4-3-5-21(29-20)22(28)31)6-8-15-10-11-17(30)13-19(15)24(25,26)27/h3-5,7,9-13,30H,2H2,1H3,(H2,28,31)
• InChIKey: DZYUURBZQHMSNG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of DZYUURBZQHMSNG-UHFFFAOYSA-N (CID 121271549) is ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.

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

The canonical SMILES for DZYUURBZQHMSNG-UHFFFAOYSA-N is CCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cccc(C(N)=O)n2)c1.

What is the InChIKey of DZYUURBZQHMSNG-UHFFFAOYSA-N?

The InChIKey is DZYUURBZQHMSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c1-2-33-23(32)16-9-7-14(18(12-16)20-4-3-5-21(29-20)22(28)31)6-8-15-10-11-17(30)13-19(15)24(25,26)27/h3-5,7,9-13,30H,2H2,1H3,(H2,28,31).

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

DZYUURBZQHMSNG-UHFFFAOYSA-N has a molecular weight of 454.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for DZYUURBZQHMSNG-UHFFFAOYSA-N is sourced from PubChem (CID 121271549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121271549 — identifiers, structure, computed properties (public domain)

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