JUUXFJKAUIEQPK-UHFFFAOYSA-N

C₂₅H₁₇Cl₂F₃N₆O₂S — CID 66638189

About JUUXFJKAUIEQPK-UHFFFAOYSA-N

JUUXFJKAUIEQPK-UHFFFAOYSA-N (PubChem CID 66638189) has the molecular formula C₂₅H₁₇Cl₂F₃N₆O₂S and a molecular weight of 593.42 g/mol. Its IUPAC name is 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: JUUXFJKAUIEQPK-UHFFFAOYSA-N
• PubChem CID: 66638189
• Molecular Formula: C₂₅H₁₇Cl₂F₃N₆O₂S
• Molecular Weight: 593.42 g/mol
• Exact Mass: 592.05
• IUPAC Name: 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
• SMILES: O=C(Nc1ccc(Cl)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSc2ncn[nH]2)c1
• InChI: InChI=1S/C25H17Cl2F3N6O2S/c26-17-5-7-21(34-22(37)16-3-1-2-15(8-16)12-39-24-31-13-33-36-24)18(10-17)23(38)35-32-11-14-4-6-20(27)19(9-14)25(28,29)30/h1-11,13H,12H2,(H,34,37)(H,35,38)(H,31,33,36)
• InChIKey: JUUXFJKAUIEQPK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.42
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of JUUXFJKAUIEQPK-UHFFFAOYSA-N (CID 66638189) is 5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide.

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

The canonical SMILES for JUUXFJKAUIEQPK-UHFFFAOYSA-N is O=C(Nc1ccc(Cl)cc1C(=O)NN=Cc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSc2ncn[nH]2)c1.

What is the InChIKey of JUUXFJKAUIEQPK-UHFFFAOYSA-N?

The InChIKey is JUUXFJKAUIEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N6O2S/c26-17-5-7-21(34-22(37)16-3-1-2-15(8-16)12-39-24-31-13-33-36-24)18(10-17)23(38)35-32-11-14-4-6-20(27)19(9-14)25(28,29)30/h1-11,13H,12H2,(H,34,37)(H,35,38)(H,31,33,36).

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

JUUXFJKAUIEQPK-UHFFFAOYSA-N has a molecular weight of 593.42 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for JUUXFJKAUIEQPK-UHFFFAOYSA-N is sourced from PubChem (CID 66638189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66638189 — identifiers, structure, computed properties (public domain)

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