1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C22H18F3NO4S — CID 11554183

IUPAC1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccc(OC(F)(F)F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)29-14-5-7-15(8-6-14)31-21(9-10-21)19(28)26-12-11-20(13-26)17-4-2-1-3-16(17)18(27)30-20/h1-8H,9-13H2
InChIKeyGMMUWWOAGPQJAM-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.51
Rot. Bonds4

About 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11554183) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11554183
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4ccc(OC(F)(F)F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)29-14-5-7-15(8-6-14)31-21(9-10-21)19(28)26-12-11-20(13-26)17-4-2-1-3-16(17)18(27)30-20/h1-8H,9-13H2
InChIKeyGMMUWWOAGPQJAM-UHFFFAOYSA-N
XLogP4.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11554183) is 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(Sc4ccc(OC(F)(F)F)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is GMMUWWOAGPQJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)29-14-5-7-15(8-6-14)31-21(9-10-21)19(28)26-12-11-20(13-26)17-4-2-1-3-16(17)18(27)30-20/h1-8H,9-13H2.
What are the key properties of 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 449.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11554183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).