6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide

C23H16Cl2F7N3O2S — CID 121482685

About 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide (PubChem CID 121482685) has the molecular formula C23H16Cl2F7N3O2S and a molecular weight of 602.36 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide
• PubChem CID: 121482685
• Molecular Formula: C23H16Cl2F7N3O2S
• Molecular Weight: 602.36 g/mol
• Exact Mass: 601.02
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide
• SMILES: O=C(NCC(F)(F)F)N1CC2(C1)OCc1cc(C3=NSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C23H16Cl2F7N3O2S/c24-15-4-13(5-16(25)18(15)26)21(23(30,31)32)6-17(34-38-21)11-1-2-14-12(3-11)7-37-20(14)9-35(10-20)19(36)33-8-22(27,28)29/h1-5H,6-10H2,(H,33,36)
• InChIKey: FVDYRWZRMPZWPB-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.36
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide?

The IUPAC name of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide (CID 121482685) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide.

What is the SMILES notation for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide?

The canonical SMILES for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide is O=C(NCC(F)(F)F)N1CC2(C1)OCc1cc(C3=NSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide?

The InChIKey is FVDYRWZRMPZWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F7N3O2S/c24-15-4-13(5-16(25)18(15)26)21(23(30,31)32)6-17(34-38-21)11-1-2-14-12(3-11)7-37-20(14)9-35(10-20)19(36)33-8-22(27,28)29/h1-5H,6-10H2,(H,33,36).

What are the key properties of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide?

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide has a molecular weight of 602.36 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 121482685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).