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

C22H16Cl2F5N3O2S — CID 139474047

IUPAC6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC2(C1)OCc1cc(C3=NSC(F)(c4cc(Cl)c(F)c(Cl)c4)C3)ccc12
InChIInChI=1S/C22H16Cl2F5N3O2S/c23-15-4-13(5-16(24)18(15)25)21(26)6-17(31-35-21)11-1-2-14-12(3-11)7-34-20(14)9-32(10-20)19(33)30-8-22(27,28)29/h1-5H,6-10H2,(H,30,33)
InChIKeyLPOXFDMKLFPHPU-UHFFFAOYSA-N
MW552.35 g/mol
LogP6.11
Rot. Bonds3

About 6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-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-fluoro-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide (PubChem CID 139474047) has the molecular formula C22H16Cl2F5N3O2S and a molecular weight of 552.35 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide.

Molecular Properties

Compound Name6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide
PubChem CID139474047
Molecular FormulaC22H16Cl2F5N3O2S
Molecular Weight552.35 g/mol
Exact Mass551.03
IUPAC Name6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC2(C1)OCc1cc(C3=NSC(F)(c4cc(Cl)c(F)c(Cl)c4)C3)ccc12
InChIInChI=1S/C22H16Cl2F5N3O2S/c23-15-4-13(5-16(24)18(15)25)21(26)6-17(31-35-21)11-1-2-14-12(3-11)7-34-20(14)9-32(10-20)19(33)30-8-22(27,28)29/h1-5H,6-10H2,(H,30,33)
InChIKeyLPOXFDMKLFPHPU-UHFFFAOYSA-N
XLogP6.11
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-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-fluoro-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide (CID 139474047) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-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-fluoro-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-fluoro-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(F)(c4cc(Cl)c(F)c(Cl)c4)C3)ccc12.
What is the InChIKey of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-4H-1,2-thiazol-3-yl]-N-(2,2,2-trifluoroethyl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxamide?
The InChIKey is LPOXFDMKLFPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F5N3O2S/c23-15-4-13(5-16(24)18(15)25)21(26)6-17(31-35-21)11-1-2-14-12(3-11)7-34-20(14)9-32(10-20)19(33)30-8-22(27,28)29/h1-5H,6-10H2,(H,30,33).
What are the key properties of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-fluoro-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-fluoro-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 552.35 g/mol, XLogP of 6.11, 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-fluoro-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 139474047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).