1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C28H23F4N7O2S — CID 175191782

About 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 175191782) has the molecular formula C28H23F4N7O2S and a molecular weight of 597.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 175191782
• Molecular Formula: C28H23F4N7O2S
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.16
• IUPAC Name: 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1F
• InChI: InChI=1S/C28H23F4N7O2S/c1-3-4-17-6-5-16(2)11-22(17)39-24(40)14-42-27(39)36-26(41)35-21-9-7-18(12-20(21)29)25-34-15-38(37-25)23-10-8-19(13-33-23)28(30,31)32/h5-13,15H,3-4,14H2,1-2H3,(H,35,41)
• InChIKey: UVEZPFDDBBABMD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 105.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 175191782) is 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1F.

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

The InChIKey is UVEZPFDDBBABMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O2S/c1-3-4-17-6-5-16(2)11-22(17)39-24(40)14-42-27(39)36-26(41)35-21-9-7-18(12-20(21)29)25-34-15-38(37-25)23-10-8-19(13-33-23)28(30,31)32/h5-13,15H,3-4,14H2,1-2H3,(H,35,41).

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

1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 597.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 175191782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).