DYHSFHISILFMQT-UHFFFAOYSA-M

C₂₅H₂₁F₃N₃O₆S- — CID 152762993

About DYHSFHISILFMQT-UHFFFAOYSA-M

DYHSFHISILFMQT-UHFFFAOYSA-M (PubChem CID 152762993) has the molecular formula C₂₅H₂₁F₃N₃O₆S- and a molecular weight of 548.52 g/mol. Its IUPAC name is [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate.

Molecular Properties

• Compound Name: DYHSFHISILFMQT-UHFFFAOYSA-M
• PubChem CID: 152762993
• Molecular Formula: C₂₅H₂₁F₃N₃O₆S-
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.11
• IUPAC Name: [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate
• SMILES: COc1cc(CS(=O)(=O)[O-])cc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1
• InChI: InChI=1S/C25H22F3N3O6S/c1-31-22(32)24(30-23(31)29,18-6-8-20(9-7-18)37-25(26,27)28)19-5-3-4-16(12-19)17-10-15(14-38(33,34)35)11-21(13-17)36-2/h3-13H,14H2,1-2H3,(H2,29,30)(H,33,34,35)/p-1
• InChIKey: DYHSFHISILFMQT-UHFFFAOYSA-M
• XLogP: 3.34
• TPSA: 134.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of DYHSFHISILFMQT-UHFFFAOYSA-M?

The IUPAC name of DYHSFHISILFMQT-UHFFFAOYSA-M (CID 152762993) is [3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate.

What is the SMILES notation for DYHSFHISILFMQT-UHFFFAOYSA-M?

The canonical SMILES for DYHSFHISILFMQT-UHFFFAOYSA-M is COc1cc(CS(=O)(=O)[O-])cc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1.

What is the InChIKey of DYHSFHISILFMQT-UHFFFAOYSA-M?

The InChIKey is DYHSFHISILFMQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22F3N3O6S/c1-31-22(32)24(30-23(31)29,18-6-8-20(9-7-18)37-25(26,27)28)19-5-3-4-16(12-19)17-10-15(14-38(33,34)35)11-21(13-17)36-2/h3-13H,14H2,1-2H3,(H2,29,30)(H,33,34,35)/p-1.

What are the key properties of DYHSFHISILFMQT-UHFFFAOYSA-M?

DYHSFHISILFMQT-UHFFFAOYSA-M has a molecular weight of 548.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for DYHSFHISILFMQT-UHFFFAOYSA-M is sourced from PubChem (CID 152762993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152762993 — identifiers, structure, computed properties (public domain)

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