1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea

C₃₀H₂₆F₆N₈O₂S — CID 172742305

About 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172742305) has the molecular formula C₃₀H₂₆F₆N₈O₂S and a molecular weight of 676.65 g/mol. Its IUPAC name is 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 172742305
• Molecular Formula: C₃₀H₂₆F₆N₈O₂S
• Molecular Weight: 676.65 g/mol
• Exact Mass: 676.18
• IUPAC Name: 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CC(C)c1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1C(F)(F)F
• InChI: InChI=1S/C30H26F6N8O2S/c1-16(2)20-8-7-19(42(3)4)12-23(20)44-25(45)14-47-28(44)40-27(46)39-22-9-5-17(11-21(22)30(34,35)36)26-38-15-43(41-26)24-10-6-18(13-37-24)29(31,32)33/h5-13,15-16H,14H2,1-4H3,(H,39,46)
• InChIKey: JGNNSBOMRFWYHC-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.65
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172742305) is 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is CC(C)c1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1C(F)(F)F.

What is the InChIKey of 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is JGNNSBOMRFWYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N8O2S/c1-16(2)20-8-7-19(42(3)4)12-23(20)44-25(45)14-47-28(44)40-27(46)39-22-9-5-17(11-21(22)30(34,35)36)26-38-15-43(41-26)24-10-6-18(13-37-24)29(31,32)33/h5-13,15-16H,14H2,1-4H3,(H,39,46).

What are the key properties of 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?

1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 676.65 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 172742305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172742305 — identifiers, structure, computed properties (public domain)

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