2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide

C30H24F5N7O4S — CID 165152805

About 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide

2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 165152805) has the molecular formula C30H24F5N7O4S and a molecular weight of 673.62 g/mol. Its IUPAC name is 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 165152805
• Molecular Formula: C30H24F5N7O4S
• Molecular Weight: 673.62 g/mol
• Exact Mass: 673.15
• IUPAC Name: 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide
• SMILES: CC(C)c1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2nc(NC(=O)C(F)F)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H24F5N7O4S/c1-16(2)21-5-3-4-6-22(21)41-23(43)15-47-29(41)39-28(45)36-18-9-7-17(8-10-18)25-37-27(38-26(44)24(31)32)42(40-25)19-11-13-20(14-12-19)46-30(33,34)35/h3-14,16,24H,15H2,1-2H3,(H,36,45)(H,37,38,40,44)
• InChIKey: OUJMOYCRAVZTJX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.62
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
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 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide (CID 165152805) is 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide.

What is the SMILES notation for 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide?

The canonical SMILES for 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide is CC(C)c1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2nc(NC(=O)C(F)F)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide?

The InChIKey is OUJMOYCRAVZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N7O4S/c1-16(2)21-5-3-4-6-22(21)41-23(43)15-47-29(41)39-28(45)36-18-9-7-17(8-10-18)25-37-27(38-26(44)24(31)32)42(40-25)19-11-13-20(14-12-19)46-30(33,34)35/h3-14,16,24H,15H2,1-2H3,(H,36,45)(H,37,38,40,44).

What are the key properties of 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide?

2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 673.62 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[5-[4-[[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]carbamoylamino]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 165152805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).