(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C22H18F3NO3S — CID 66662055

IUPAC(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)30-15-7-5-14(6-8-15)20(9-10-20)19(28)26-12-11-21(13-26)17-4-2-1-3-16(17)18(27)29-21/h1-8H,9-13H2/t21-/m0/s1
InChIKeyFYGVPBLDLOECIV-NRFANRHFSA-N
MW433.45 g/mol
LogP4.63
Rot. Bonds3

About (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66662055) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66662055
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)30-15-7-5-14(6-8-15)20(9-10-20)19(28)26-12-11-21(13-26)17-4-2-1-3-16(17)18(27)29-21/h1-8H,9-13H2/t21-/m0/s1
InChIKeyFYGVPBLDLOECIV-NRFANRHFSA-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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Related Compounds

1'-[1-(3-Chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11509945
1'-[1-[3-(Trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11546537
1'-[1-[4-(Trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11554183
1'-[1-[4-(4-Fluorophenyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11583441
1'-[1-(4-Fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11653851
1'-[1-[4-(Trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662584
(3R)-1'-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 68962888
(3R)-1'-[1-(3-chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 68966044
7-[1-[3-(Trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 90878966
1'-(2-((4-fluorophenyl)thio)acetyl)-3H-spiro[isobenzofuran-1,3'-piperidin]-3-one
CID 90618500
(3S)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99982533
(3R)-1'-[2-(4-fluorophenyl)sulfanylacetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99982538

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66662055) is (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(c4ccc(SC(F)(F)F)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is FYGVPBLDLOECIV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c23-22(24,25)30-15-7-5-14(6-8-15)20(9-10-20)19(28)26-12-11-21(13-26)17-4-2-1-3-16(17)18(27)29-21/h1-8H,9-13H2/t21-/m0/s1.
What are the key properties of (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]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 (3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66662055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).