[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

C23H19ClF3N3O2 — CID 90350252

IUPAC[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C23H19ClF3N3O2/c24-16-5-3-6-17(12-16)30-20(23(25,26)27)18(13-28-30)21(31)29-10-8-22(9-11-29)19-7-2-1-4-15(19)14-32-22/h1-7,12-13H,8-11,14H2
InChIKeySSPGVVMYZWXAST-UHFFFAOYSA-N
MW461.87 g/mol
LogP5.21
Rot. Bonds2

About [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (PubChem CID 90350252) has the molecular formula C23H19ClF3N3O2 and a molecular weight of 461.87 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
PubChem CID90350252
Molecular FormulaC23H19ClF3N3O2
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC Name[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
SMILESO=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C23H19ClF3N3O2/c24-16-5-3-6-17(12-16)30-20(23(25,26)27)18(13-28-30)21(31)29-10-8-22(9-11-29)19-7-2-1-4-15(19)14-32-22/h1-7,12-13H,8-11,14H2
InChIKeySSPGVVMYZWXAST-UHFFFAOYSA-N
XLogP5.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78828140
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24663755
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55464918
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46410197
(4-fluoro-3-methylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 154839329
1-(3-chlorophenyl)-N,N-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42817677
(2,2-difluoro-1,3-benzodioxol-4-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 24958837
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657629
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-2-methylindol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657511
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]propanenitrile
CID 15952033
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone
CID 59657586

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone (CID 90350252) is [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
The InChIKey is SSPGVVMYZWXAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2/c24-16-5-3-6-17(12-16)30-20(23(25,26)27)18(13-28-30)21(31)29-10-8-22(9-11-29)19-7-2-1-4-15(19)14-32-22/h1-7,12-13H,8-11,14H2.
What are the key properties of [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone?
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone has a molecular weight of 461.87 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 90350252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).