1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C27H21F3N2O3 — CID 66662239

IUPAC1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(-c5cccc(C(F)(F)F)c5)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)18-5-3-4-17(14-18)22-9-8-19(15-31-22)25(10-11-25)24(34)32-13-12-26(16-32)21-7-2-1-6-20(21)23(33)35-26/h1-9,14-15H,10-13,16H2
InChIKeyOPYNTPJEZBJKRI-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.10
Rot. Bonds3

About 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66662239) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66662239
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(-c5cccc(C(F)(F)F)c5)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)18-5-3-4-17(14-18)22-9-8-19(15-31-22)25(10-11-25)24(34)32-13-12-26(16-32)21-7-2-1-6-20(21)23(33)35-26/h1-9,14-15H,10-13,16H2
InChIKeyOPYNTPJEZBJKRI-UHFFFAOYSA-N
XLogP5.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Incb-13739
CID 66662059
(1R)-1'-{[1-(4-pyridin-4-ylphenyl)cyclopropyl]carbonyl}-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 66661645
N-methyl-4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]benzamide
CID 66661933
(3R)-1'-(1-pyridin-2-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661983
N-methyl-6-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-3-carboxamide
CID 66661993
(3R)-1'-(1-pyridin-4-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662056
N,N-dimethyl-4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]benzamide
CID 66662163
N,N-dimethyl-6-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-3-carboxamide
CID 66662265
(1R)-1'-{[1-(6-Phenylpyridin-3-yl)cyclopropyl]carbonyl}-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 66662296
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
N,N-dimethyl-5-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide
CID 66662666
(3R)-1'-[1-(4-pyridin-2-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 168281132

Frequently Asked Questions

What is the IUPAC name of 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66662239) is 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(c4ccc(-c5cccc(C(F)(F)F)c5)nc4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is OPYNTPJEZBJKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c28-27(29,30)18-5-3-4-17(14-18)22-9-8-19(15-31-22)25(10-11-25)24(34)32-13-12-26(16-32)21-7-2-1-6-20(21)23(33)35-26/h1-9,14-15H,10-13,16H2.
What are the key properties of 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 478.47 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66662239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).