(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C22H20F3NO4 — CID 11524573

IUPAC(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C22H20F3NO4/c1-20(2,29-15-9-7-14(8-10-15)22(23,24)25)19(28)26-12-11-21(13-26)17-6-4-3-5-16(17)18(27)30-21/h3-10H,11-13H2,1-2H3/t21-/m0/s1
InChIKeyOSAGKDILXRGDAP-NRFANRHFSA-N
MW419.40 g/mol
LogP4.16
Rot. Bonds3

About (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11524573) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11524573
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C22H20F3NO4/c1-20(2,29-15-9-7-14(8-10-15)22(23,24)25)19(28)26-12-11-21(13-26)17-6-4-3-5-16(17)18(27)30-21/h3-10H,11-13H2,1-2H3/t21-/m0/s1
InChIKeyOSAGKDILXRGDAP-NRFANRHFSA-N
XLogP4.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[2-(2-fluorophenoxy)acetyl]-3H-spiro[2-benzofuran-1,4'-piperidine]-3-one
CID 72719176
1'-(4-(trifluoromethoxy)benzoyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 76148766
N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118744271
Methyl 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetate
CID 10022600
1'-[1-[4-(Trifluoromethoxy)phenyl]sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11554183
(3R)-1'-[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11574959
(3R)-1'-[2-[4-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11676820
1'-[2-[4-(4-Fluorophenyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11683747
(3R)-1'-[2-[4-(4-fluorophenyl)phenoxy]-2-methylpropanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 69177662
2-[1-[2-Methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]pyrrolidin-3-yl]benzoic acid
CID 143161501
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7514653
[2-[2-[4-(Difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202546

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11524573) is (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12.
What is the InChIKey of (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is OSAGKDILXRGDAP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-20(2,29-15-9-7-14(8-10-15)22(23,24)25)19(28)26-12-11-21(13-26)17-6-4-3-5-16(17)18(27)30-21/h3-10H,11-13H2,1-2H3/t21-/m0/s1.
What are the key properties of (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 419.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11524573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).