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

C22H18F3NO3S — CID 90878966

IUPAC7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4cccc(C(F)(F)F)c4)CC3)c21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)13-3-1-4-14(11-13)30-21(7-8-21)18(27)15-5-2-6-16-17(15)19(28)29-20(16)9-10-26-12-20/h1-6,11,26H,7-10,12H2
InChIKeyNGYOKIWGWPASMP-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.57
Rot. Bonds4

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

7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 90878966) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID90878966
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4cccc(C(F)(F)F)c4)CC3)c21
InChIInChI=1S/C22H18F3NO3S/c23-22(24,25)13-3-1-4-14(11-13)30-21(7-8-21)18(27)15-5-2-6-16-17(15)19(28)29-20(16)9-10-26-12-20/h1-6,11,26H,7-10,12H2
InChIKeyNGYOKIWGWPASMP-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[1-[3-(Trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11546537
1'-[1-(4-Fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11653851
(3R)-1'-[1-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662055
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
7-[1-[4-(Trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 90866687
7-[1-(3-Chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91442999
1'-(1-Phenylsulfanylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11501480
7-[1-[4-(2-Methylsulfanylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 90792813
7-[1-(4-Thiophen-3-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 90883614
7-[1-(3,4-Dichlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91019308
7-[1-(4-Chlorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 91157997

Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 90878966) is 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCNC2)c2cccc(C(=O)C3(Sc4cccc(C(F)(F)F)c4)CC3)c21.
What is the InChIKey of 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is NGYOKIWGWPASMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c23-22(24,25)13-3-1-4-14(11-13)30-21(7-8-21)18(27)15-5-2-6-16-17(15)19(28)29-20(16)9-10-26-12-20/h1-6,11,26H,7-10,12H2.
What are the key properties of 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 433.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3-(trifluoromethyl)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 90878966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).