1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea

C31H25F7N6O3S — CID 147946964

About 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea

1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea (PubChem CID 147946964) has the molecular formula C31H25F7N6O3S and a molecular weight of 694.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 147946964
• Molecular Formula: C31H25F7N6O3S
• Molecular Weight: 694.63 g/mol
• Exact Mass: 694.16
• IUPAC Name: 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea
• SMILES: CC(C)c1ccc(C(F)(F)F)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C31H25F7N6O3S/c1-17(2)22-10-5-19(30(33,34)35)14-25(22)44-27(45)15-48-29(44)41-28(46)40-24-11-3-18(13-23(24)32)4-12-26-39-16-43(42-26)20-6-8-21(9-7-20)47-31(36,37)38/h3,5-11,13-14,16-17H,4,12,15H2,1-2H3,(H,40,46)
• InChIKey: IMVVWCPLTYJYGC-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.63
LogP ≤ 5	7.90
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-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea (CID 147946964) is 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea is CC(C)c1ccc(C(F)(F)F)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.

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

The InChIKey is IMVVWCPLTYJYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F7N6O3S/c1-17(2)22-10-5-19(30(33,34)35)14-25(22)44-27(45)15-48-29(44)41-28(46)40-24-11-3-18(13-23(24)32)4-12-26-39-16-43(42-26)20-6-8-21(9-7-20)47-31(36,37)38/h3,5-11,13-14,16-17H,4,12,15H2,1-2H3,(H,40,46).

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

1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 694.63 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 147946964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).