1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone

C25H19F9N2O5S — CID 66554653

IUPAC1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C25H19F9N2O5S/c1-42(38,39)10-20(37)36-11-21(12-36)18-3-2-13(4-14(18)9-40-21)19-8-22(41-35-19,25(32,33)34)15-5-16(23(26,27)28)7-17(6-15)24(29,30)31/h2-7H,8-12H2,1H3
InChIKeyANGFWLPBWXRLME-UHFFFAOYSA-N
MW630.49 g/mol
LogP4.92
Rot. Bonds4

About 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone

1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (PubChem CID 66554653) has the molecular formula C25H19F9N2O5S and a molecular weight of 630.49 g/mol. Its IUPAC name is 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
PubChem CID66554653
Molecular FormulaC25H19F9N2O5S
Molecular Weight630.49 g/mol
Exact Mass630.09
IUPAC Name1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)ccc12
InChIInChI=1S/C25H19F9N2O5S/c1-42(38,39)10-20(37)36-11-21(12-36)18-3-2-13(4-14(18)9-40-21)19-8-22(41-35-19,25(32,33)34)15-5-16(23(26,27)28)7-17(6-15)24(29,30)31/h2-7H,8-12H2,1H3
InChIKeyANGFWLPBWXRLME-UHFFFAOYSA-N
XLogP4.92
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (CID 66554653) is 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)ccc12.
What is the InChIKey of 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?
The InChIKey is ANGFWLPBWXRLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F9N2O5S/c1-42(38,39)10-20(37)36-11-21(12-36)18-3-2-13(4-14(18)9-40-21)19-8-22(41-35-19,25(32,33)34)15-5-16(23(26,27)28)7-17(6-15)24(29,30)31/h2-7H,8-12H2,1H3.
What are the key properties of 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?
1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone has a molecular weight of 630.49 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 66554653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).