1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C21H21F3N5+ — CID 162561436

IUPAC1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1=C(C)C(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)=[N+]=C1c1ccncc1
InChIInChI=1S/C21H21F3N5/c1-14-15(2)20(27-19(14)16-5-7-25-8-6-16)29-11-9-28(10-12-29)18-4-3-17(13-26-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3/q+1
InChIKeyFYJFFKJINSNJSA-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.92
Rot. Bonds2

About 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 162561436) has the molecular formula C21H21F3N5+ and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID162561436
Molecular FormulaC21H21F3N5+
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1=C(C)C(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)=[N+]=C1c1ccncc1
InChIInChI=1S/C21H21F3N5/c1-14-15(2)20(27-19(14)16-5-7-25-8-6-16)29-11-9-28(10-12-29)18-4-3-17(13-26-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3/q+1
InChIKeyFYJFFKJINSNJSA-UHFFFAOYSA-N
XLogP2.92
TPSA46.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
1-(3-chloro-4-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352551
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084746
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
6-pyridin-4-yl-2-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126915847
4-(pyridin-4-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
CID 125424004
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 59232490
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-ol
CID 166751707

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 162561436) is 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC1=C(C)C(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)=[N+]=C1c1ccncc1.
What is the InChIKey of 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is FYJFFKJINSNJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N5/c1-14-15(2)20(27-19(14)16-5-7-25-8-6-16)29-11-9-28(10-12-29)18-4-3-17(13-26-18)21(22,23)24/h3-8,13H,9-12H2,1-2H3/q+1.
What are the key properties of 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 400.43 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-5-pyridin-4-ylpyrrol-1-ium-2-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 162561436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).