3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C21H16ClF3N4O+2 — CID 58023303

IUPAC3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2cccc(Cl)c2)[n+]2ccccc12
InChIInChI=1S/C21H14ClF3N4O/c22-14-7-5-6-13(12-14)19-27-17(16-9-2-4-11-29(16)19)20(30)28-18(21(23,24)25)15-8-1-3-10-26-15/h1-12,18H,(H,28,30)/p+2
InChIKeyHFLKRRVCBNJCPI-UHFFFAOYSA-P
MW432.83 g/mol
LogP3.92
Rot. Bonds4

About 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023303) has the molecular formula C21H16ClF3N4O+2 and a molecular weight of 432.83 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023303
Molecular FormulaC21H16ClF3N4O+2
Molecular Weight432.83 g/mol
Exact Mass432.10
IUPAC Name3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2cccc(Cl)c2)[n+]2ccccc12
InChIInChI=1S/C21H14ClF3N4O/c22-14-7-5-6-13(12-14)19-27-17(16-9-2-4-11-29(16)19)20(30)28-18(21(23,24)25)15-8-1-3-10-26-15/h1-12,18H,(H,28,30)/p+2
InChIKeyHFLKRRVCBNJCPI-UHFFFAOYSA-P
XLogP3.92
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87652313
bis(2,2,2-trifluoroacetate);3-(3,4,5-trifluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 87652386
3-[2-chloro-4-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87651064
3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87650616
3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023789
3-(3-chlorophenyl)-N-isoquinolin-2-ium-5-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023740
3-(3-chlorophenyl)-N-[(5-methylpyrazin-1-ium-2-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023309
1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024028
N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 163807955
1-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023569
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 58023825
1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone
CID 58023873

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023303) is 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2cccc(Cl)c2)[n+]2ccccc12.
What is the InChIKey of 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is HFLKRRVCBNJCPI-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H14ClF3N4O/c22-14-7-5-6-13(12-14)19-27-17(16-9-2-4-11-29(16)19)20(30)28-18(21(23,24)25)15-8-1-3-10-26-15/h1-12,18H,(H,28,30)/p+2.
What are the key properties of 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 432.83 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).