MOHKQFFGJQILMV-UHFFFAOYSA-N

C₂₃H₁₈F₃N₃O₆ — CID 20632913

About MOHKQFFGJQILMV-UHFFFAOYSA-N

MOHKQFFGJQILMV-UHFFFAOYSA-N (PubChem CID 20632913) has the molecular formula C₂₃H₁₈F₃N₃O₆ and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: MOHKQFFGJQILMV-UHFFFAOYSA-N
• PubChem CID: 20632913
• Molecular Formula: C₂₃H₁₈F₃N₃O₆
• Molecular Weight: 489.41 g/mol
• Exact Mass: 489.11
• IUPAC Name: 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid
• SMILES: NC(=O)C(=O)c1c2c(n3cccc(OCC(=O)O)c13)C(c1ccccc1)N(C(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C23H18F3N3O6/c24-23(25,26)22(34)29-10-8-13-16(20(32)21(27)33)19-14(35-11-15(30)31)7-4-9-28(19)18(13)17(29)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2,(H2,27,33)(H,30,31)
• InChIKey: MOHKQFFGJQILMV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of MOHKQFFGJQILMV-UHFFFAOYSA-N (CID 20632913) is 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid.

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

The canonical SMILES for MOHKQFFGJQILMV-UHFFFAOYSA-N is NC(=O)C(=O)c1c2c(n3cccc(OCC(=O)O)c13)C(c1ccccc1)N(C(=O)C(F)(F)F)CC2.

What is the InChIKey of MOHKQFFGJQILMV-UHFFFAOYSA-N?

The InChIKey is MOHKQFFGJQILMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c24-23(25,26)22(34)29-10-8-13-16(20(32)21(27)33)19-14(35-11-15(30)31)7-4-9-28(19)18(13)17(29)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2,(H2,27,33)(H,30,31).

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

MOHKQFFGJQILMV-UHFFFAOYSA-N has a molecular weight of 489.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for MOHKQFFGJQILMV-UHFFFAOYSA-N is sourced from PubChem (CID 20632913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 20632913 — identifiers, structure, computed properties (public domain)

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