1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea

C33H32F4N6O2S — CID 123854211

About 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea

1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 123854211) has the molecular formula C33H32F4N6O2S and a molecular weight of 652.72 g/mol. Its IUPAC name is 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea
• PubChem CID: 123854211
• Molecular Formula: C33H32F4N6O2S
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.22
• IUPAC Name: 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea
• SMILES: Cc1ccc(C(C)C)c(-n2c(C)csc2=NC(=O)NC(C)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H32F4N6O2S/c1-19(2)27-15-6-20(3)16-28(27)43-21(4)17-46-32(43)40-31(44)39-22(5)29(34)23-7-9-24(10-8-23)30-38-18-42(41-30)25-11-13-26(14-12-25)45-33(35,36)37/h6-19,22,29H,1-5H3,(H,39,44)
• InChIKey: SJIUBCPJIRXYEO-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea?

The IUPAC name of 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea (CID 123854211) is 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea.

What is the SMILES notation for 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea?

The canonical SMILES for 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea is Cc1ccc(C(C)C)c(-n2c(C)csc2=NC(=O)NC(C)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea?

The InChIKey is SJIUBCPJIRXYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N6O2S/c1-19(2)27-15-6-20(3)16-28(27)43-21(4)17-46-32(43)40-31(44)39-22(5)29(34)23-7-9-24(10-8-23)30-38-18-42(41-30)25-11-13-26(14-12-25)45-33(35,36)37/h6-19,22,29H,1-5H3,(H,39,44).

What are the key properties of 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea?

1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 652.72 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 123854211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).