7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C22H18F3NO4S — CID 90866687

IUPAC7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(OC(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)29-13-4-6-14(7-5-13)31-21(8-9-21)18(27)15-2-1-3-16-17(15)19(28)30-20(16)10-11-26-12-20/h1-7,26H,8-12H2
InChIKeyLZXHWPLNGGGZBD-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.45
Rot. Bonds5

About 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 90866687) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID90866687
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(OC(F)(F)F)cc4)CC3)c21
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)29-13-4-6-14(7-5-13)31-21(8-9-21)18(27)15-2-1-3-16-17(15)19(28)30-20(16)10-11-26-12-20/h1-7,26H,8-12H2
InChIKeyLZXHWPLNGGGZBD-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 90866687) is 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4ccc(OC(F)(F)F)cc4)CC3)c21.
What is the InChIKey of 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is LZXHWPLNGGGZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)29-13-4-6-14(7-5-13)31-21(8-9-21)18(27)15-2-1-3-16-17(15)19(28)30-20(16)10-11-26-12-20/h1-7,26H,8-12H2.
What are the key properties of 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 449.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 90866687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).