1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one

C25H22Cl2F4N2O3 — CID 66556871

IUPAC1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C25H22Cl2F4N2O3/c1-22(2,3)21(34)33-11-23(12-33)16-5-4-13(6-14(16)10-35-23)19-9-24(36-32-19,25(29,30)31)15-7-17(26)20(28)18(27)8-15/h4-8H,9-12H2,1-3H3
InChIKeyDSPTWTWGSSFAOJ-UHFFFAOYSA-N
MW545.36 g/mol
LogP6.33
Rot. Bonds2

About 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one (PubChem CID 66556871) has the molecular formula C25H22Cl2F4N2O3 and a molecular weight of 545.36 g/mol. Its IUPAC name is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one
PubChem CID66556871
Molecular FormulaC25H22Cl2F4N2O3
Molecular Weight545.36 g/mol
Exact Mass544.09
IUPAC Name1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C25H22Cl2F4N2O3/c1-22(2,3)21(34)33-11-23(12-33)16-5-4-13(6-14(16)10-35-23)19-9-24(36-32-19,25(29,30)31)15-7-17(26)20(28)18(27)8-15/h4-8H,9-12H2,1-3H3
InChIKeyDSPTWTWGSSFAOJ-UHFFFAOYSA-N
XLogP6.33
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.36
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one (CID 66556871) is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.
What is the InChIKey of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DSPTWTWGSSFAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F4N2O3/c1-22(2,3)21(34)33-11-23(12-33)16-5-4-13(6-14(16)10-35-23)19-9-24(36-32-19,25(29,30)31)15-7-17(26)20(28)18(27)8-15/h4-8H,9-12H2,1-3H3.
What are the key properties of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one?
1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one has a molecular weight of 545.36 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 66556871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).