MYGQJMRKLVAUKD-UHFFFAOYSA-N

C₂₆H₁₅Cl₅F₃N₃O₂ — CID 122619411

About MYGQJMRKLVAUKD-UHFFFAOYSA-N

MYGQJMRKLVAUKD-UHFFFAOYSA-N (PubChem CID 122619411) has the molecular formula C₂₆H₁₅Cl₅F₃N₃O₂ and a molecular weight of 635.68 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(trifluoromethyl)-1H-indol-5-yl]benzamide.

Molecular Properties

• Compound Name: MYGQJMRKLVAUKD-UHFFFAOYSA-N
• PubChem CID: 122619411
• Molecular Formula: C₂₆H₁₅Cl₅F₃N₃O₂
• Molecular Weight: 635.68 g/mol
• Exact Mass: 632.96
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(trifluoromethyl)-1H-indol-5-yl]benzamide
• SMILES: O=C(Nc1ccc2[nH]c(C(F)(F)F)cc2c1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C26H15Cl5F3N3O2/c27-13-5-12(6-14(28)9-13)21-22(25(21,30)31)24(39)36-16-1-3-18(29)17(10-16)23(38)35-15-2-4-19-11(7-15)8-20(37-19)26(32,33)34/h1-10,21-22,37H,(H,35,38)(H,36,39)
• InChIKey: MYGQJMRKLVAUKD-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 73.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of MYGQJMRKLVAUKD-UHFFFAOYSA-N (CID 122619411) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2-(trifluoromethyl)-1H-indol-5-yl]benzamide.

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

The canonical SMILES for MYGQJMRKLVAUKD-UHFFFAOYSA-N is O=C(Nc1ccc2[nH]c(C(F)(F)F)cc2c1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of MYGQJMRKLVAUKD-UHFFFAOYSA-N?

The InChIKey is MYGQJMRKLVAUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl5F3N3O2/c27-13-5-12(6-14(28)9-13)21-22(25(21,30)31)24(39)36-16-1-3-18(29)17(10-16)23(38)35-15-2-4-19-11(7-15)8-20(37-19)26(32,33)34/h1-10,21-22,37H,(H,35,38)(H,36,39).

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

MYGQJMRKLVAUKD-UHFFFAOYSA-N has a molecular weight of 635.68 g/mol, XLogP of 8.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for MYGQJMRKLVAUKD-UHFFFAOYSA-N is sourced from PubChem (CID 122619411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122619411 — identifiers, structure, computed properties (public domain)

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