2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone

C22H23F3N3O+ — CID 8864933

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)C[n+]2ccc(N(C)C)cc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N3O/c1-15-12-20(21(29)14-27-10-8-18(9-11-27)26(3)4)16(2)28(15)19-7-5-6-17(13-19)22(23,24)25/h5-13H,14H2,1-4H3/q+1
InChIKeyDFYJHDAUFLXSDO-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.35
Rot. Bonds5

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (PubChem CID 8864933) has the molecular formula C22H23F3N3O+ and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
PubChem CID8864933
Molecular FormulaC22H23F3N3O+
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)C[n+]2ccc(N(C)C)cc2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N3O/c1-15-12-20(21(29)14-27-10-8-18(9-11-27)26(3)4)16(2)28(15)19-7-5-6-17(13-19)22(23,24)25/h5-13H,14H2,1-4H3/q+1
InChIKeyDFYJHDAUFLXSDO-UHFFFAOYSA-N
XLogP4.35
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827407
N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide
CID 56525832
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-[(S)-methylsulfinyl]benzoate
CID 41252640
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3617765
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 51429787
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46818899
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639690

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (CID 8864933) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)C[n+]2ccc(N(C)C)cc2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The InChIKey is DFYJHDAUFLXSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N3O/c1-15-12-20(21(29)14-27-10-8-18(9-11-27)26(3)4)16(2)28(15)19-7-5-6-17(13-19)22(23,24)25/h5-13H,14H2,1-4H3/q+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone has a molecular weight of 402.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 8864933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).