1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione

C23H20F3N3O2 — CID 141222165

IUPAC1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)18-7-4-8-19(14-18)28-9-11-29(12-10-28)22(31)21(30)17-13-20(27-15-17)16-5-2-1-3-6-16/h1-8,13-15,27H,9-12H2
InChIKeyXWSILNGIIIJETJ-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.23
Rot. Bonds4

About 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione

1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 141222165) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID141222165
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c(-c2ccccc2)c1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)18-7-4-8-19(14-18)28-9-11-29(12-10-28)22(31)21(30)17-13-20(27-15-17)16-5-2-1-3-6-16/h1-8,13-15,27H,9-12H2
InChIKeyXWSILNGIIIJETJ-UHFFFAOYSA-N
XLogP4.23
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylic acid
CID 25133043
(3-phenylthiophen-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 24513867
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione
CID 18408816
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-[(1-phenylcyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46699763
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate
CID 174595683
1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 163972177
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione (CID 141222165) is 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1c[nH]c(-c2ccccc2)c1.
What is the InChIKey of 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is XWSILNGIIIJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)18-7-4-8-19(14-18)28-9-11-29(12-10-28)22(31)21(30)17-13-20(27-15-17)16-5-2-1-3-6-16/h1-8,13-15,27H,9-12H2.
What are the key properties of 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 427.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 141222165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).