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

C22H18F3NO3S — CID 11546537

IUPAC1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4cccc(C(F)(F)F)c4)CC3)C2)c2ccccc21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)14-4-3-5-15(12-14)30-21(8-9-21)19(28)26-11-10-20(13-26)17-7-2-1-6-16(17)18(27)29-20/h1-7,12H,8-11,13H2
InChIKeyWMWOJVODFSMTQW-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.63
Rot. Bonds3

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

1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11546537) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11546537
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(Sc4cccc(C(F)(F)F)c4)CC3)C2)c2ccccc21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)14-4-3-5-15(12-14)30-21(8-9-21)19(28)26-11-10-20(13-26)17-7-2-1-6-16(17)18(27)29-20/h1-7,12H,8-11,13H2
InChIKeyWMWOJVODFSMTQW-UHFFFAOYSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11546537) is 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(Sc4cccc(C(F)(F)F)c4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is WMWOJVODFSMTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c23-22(24,25)14-4-3-5-15(12-14)30-21(8-9-21)19(28)26-11-10-20(13-26)17-7-2-1-6-16(17)18(27)29-20/h1-7,12H,8-11,13H2.
What are the key properties of 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 433.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11546537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).