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)

C25H15Cl2F9N4O5 — CID 87652313

IUPAC3-(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)
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2ccc(Cl)cc2Cl)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H13Cl2F3N4O.2C2HF3O2/c22-12-7-8-13(14(23)11-12)19-28-17(16-6-2-4-10-30(16)19)20(31)29-18(21(24,25)26)15-5-1-3-9-27-15;2*3-2(4,5)1(6)7/h1-11,18H,(H,29,31);2*(H,6,7)
InChIKeyVKBIHHMUCLYNSU-UHFFFAOYSA-N
MW693.31 g/mol
LogP3.17
Rot. Bonds4

About 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)

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) (PubChem CID 87652313) has the molecular formula C25H15Cl2F9N4O5 and a molecular weight of 693.31 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-(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)
PubChem CID87652313
Molecular FormulaC25H15Cl2F9N4O5
Molecular Weight693.31 g/mol
Exact Mass692.03
IUPAC Name3-(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)
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2ccc(Cl)cc2Cl)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H13Cl2F3N4O.2C2HF3O2/c22-12-7-8-13(14(23)11-12)19-28-17(16-6-2-4-10-30(16)19)20(31)29-18(21(24,25)26)15-5-1-3-9-27-15;2*3-2(4,5)1(6)7/h1-11,18H,(H,29,31);2*(H,6,7)
InChIKeyVKBIHHMUCLYNSU-UHFFFAOYSA-N
XLogP3.17
TPSA143.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2ccc(Cl)cc2Cl)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is VKBIHHMUCLYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O.2C2HF3O2/c22-12-7-8-13(14(23)11-12)19-28-17(16-6-2-4-10-30(16)19)20(31)29-18(21(24,25)26)15-5-1-3-9-27-15;2*3-2(4,5)1(6)7/h1-11,18H,(H,29,31);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 693.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 87652313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).