(3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C26H28F3N3O5S — CID 11628188

IUPAC(3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12)c1ccc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C26H28F3N3O5S/c1-24(2,23(34)31-12-11-25(17-31)21-6-4-3-5-20(21)22(33)37-25)18-7-9-19(10-8-18)30-13-15-32(16-14-30)38(35,36)26(27,28)29/h3-10H,11-17H2,1-2H3/t25-/m0/s1
InChIKeyYVCSGBGXNMYSJJ-VWLOTQADSA-N
MW551.59 g/mol
LogP3.23
Rot. Bonds4

About (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 11628188) has the molecular formula C26H28F3N3O5S and a molecular weight of 551.59 g/mol. Its IUPAC name is (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID11628188
Molecular FormulaC26H28F3N3O5S
Molecular Weight551.59 g/mol
Exact Mass551.17
IUPAC Name(3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12)c1ccc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C26H28F3N3O5S/c1-24(2,23(34)31-12-11-25(17-31)21-6-4-3-5-20(21)22(33)37-25)18-7-9-19(10-8-18)30-13-15-32(16-14-30)38(35,36)26(27,28)29/h3-10H,11-17H2,1-2H3/t25-/m0/s1
InChIKeyYVCSGBGXNMYSJJ-VWLOTQADSA-N
XLogP3.23
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[4-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]benzamide
CID 57989408
methyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
CID 66661671
(3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661695
1'-[1-[4-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661826
(3R)-1'-[1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661950
(3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661989
[3-Fluoro-4-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]phenyl]-methylcarbamic acid
CID 66662037
(3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662041
4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide
CID 66662098
[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-methylcarbamic acid
CID 66662123
1'-[1-[2-Fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662186
propyl 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]piperazine-1-carboxylate
CID 66662251

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 11628188) is (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)(C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12)c1ccc(N2CCN(S(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is YVCSGBGXNMYSJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28F3N3O5S/c1-24(2,23(34)31-12-11-25(17-31)21-6-4-3-5-20(21)22(33)37-25)18-7-9-19(10-8-18)30-13-15-32(16-14-30)38(35,36)26(27,28)29/h3-10H,11-17H2,1-2H3/t25-/m0/s1.
What are the key properties of (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 551.59 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[2-methyl-2-[4-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenyl]propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 11628188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).