3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide

C32H30F5N5O2S — CID 90439504

About 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide

3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide (PubChem CID 90439504) has the molecular formula C32H30F5N5O2S and a molecular weight of 643.68 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide
• PubChem CID: 90439504
• Molecular Formula: C32H30F5N5O2S
• Molecular Weight: 643.68 g/mol
• Exact Mass: 643.20
• IUPAC Name: 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide
• SMILES: Cc1cccc(N2CCS/C2=N\C(=O)CC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
• InChI: InChI=1S/C32H30F5N5O2S/c1-19(2)28-20(3)5-4-6-26(28)41-15-16-45-31(41)39-27(43)17-25(33)29(34)21-7-9-22(10-8-21)30-38-18-42(40-30)23-11-13-24(14-12-23)44-32(35,36)37/h4-14,18-19,25,29H,15-17H2,1-3H3/b39-31-
• InChIKey: ISJXGVGYUFQGGW-RZLPTWENSA-N
• XLogP: 8.14
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.68
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide?

The IUPAC name of 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide (CID 90439504) is 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide.

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

The canonical SMILES for 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide is Cc1cccc(N2CCS/C2=N\C(=O)CC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

The InChIKey is ISJXGVGYUFQGGW-RZLPTWENSA-N. The full InChI is InChI=1S/C32H30F5N5O2S/c1-19(2)28-20(3)5-4-6-26(28)41-15-16-45-31(41)39-27(43)17-25(33)29(34)21-7-9-22(10-8-21)30-38-18-42(40-30)23-11-13-24(14-12-23)44-32(35,36)37/h4-14,18-19,25,29H,15-17H2,1-3H3/b39-31-.

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

3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide has a molecular weight of 643.68 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-N-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanamide is sourced from PubChem (CID 90439504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).