1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea

C31H28F4N6O2S — CID 123357951

About 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea

1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea (PubChem CID 123357951) has the molecular formula C31H28F4N6O2S and a molecular weight of 624.66 g/mol. Its IUPAC name is 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea
• PubChem CID: 123357951
• Molecular Formula: C31H28F4N6O2S
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.19
• IUPAC Name: 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea
• SMILES: Cc1cc(C)c(-n2c(C)csc2=NC(=O)NCC(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C31H28F4N6O2S/c1-18-13-19(2)27(20(3)14-18)41-21(4)16-44-30(41)38-29(42)36-15-26(32)22-5-7-23(8-6-22)28-37-17-40(39-28)24-9-11-25(12-10-24)43-31(33,34)35/h5-14,16-17,26H,15H2,1-4H3,(H,36,42)
• InChIKey: WWTQAXXPBFHRKF-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	7.24
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-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea (CID 123357951) is 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea.

What is the SMILES notation for 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea?

The canonical SMILES for 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea is Cc1cc(C)c(-n2c(C)csc2=NC(=O)NCC(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea?

The InChIKey is WWTQAXXPBFHRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O2S/c1-18-13-19(2)27(20(3)14-18)41-21(4)16-44-30(41)38-29(42)36-15-26(32)22-5-7-23(8-6-22)28-37-17-40(39-28)24-9-11-25(12-10-24)43-31(33,34)35/h5-14,16-17,26H,15H2,1-4H3,(H,36,42).

What are the key properties of 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea?

1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea has a molecular weight of 624.66 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 123357951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).