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)

C26H15F13N4O5 — CID 87650616

IUPAC3-[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)
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2ccc(C(F)(F)F)cc2F)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H13F7N4O.2C2HF3O2/c23-14-11-12(21(24,25)26)7-8-13(14)19-31-17(16-6-2-4-10-33(16)19)20(34)32-18(22(27,28)29)15-5-1-3-9-30-15;2*3-2(4,5)1(6)7/h1-11,18H,(H,32,34);2*(H,6,7)
InChIKeyATTFZQOVLNEJHC-UHFFFAOYSA-N
MW710.40 g/mol
LogP3.02
Rot. Bonds4

About 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)

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) (PubChem CID 87650616) has the molecular formula C26H15F13N4O5 and a molecular weight of 710.40 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-[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)
PubChem CID87650616
Molecular FormulaC26H15F13N4O5
Molecular Weight710.40 g/mol
Exact Mass710.08
IUPAC Name3-[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)
SMILESO=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2ccc(C(F)(F)F)cc2F)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H13F7N4O.2C2HF3O2/c23-14-11-12(21(24,25)26)7-8-13(14)19-31-17(16-6-2-4-10-33(16)19)20(34)32-18(22(27,28)29)15-5-1-3-9-30-15;2*3-2(4,5)1(6)7/h1-11,18H,(H,32,34);2*(H,6,7)
InChIKeyATTFZQOVLNEJHC-UHFFFAOYSA-N
XLogP3.02
TPSA143.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.40
LogP ≤ 53.02
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-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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2ccc(C(F)(F)F)cc2F)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is ATTFZQOVLNEJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F7N4O.2C2HF3O2/c23-14-11-12(21(24,25)26)7-8-13(14)19-31-17(16-6-2-4-10-33(16)19)20(34)32-18(22(27,28)29)15-5-1-3-9-30-15;2*3-2(4,5)1(6)7/h1-11,18H,(H,32,34);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 710.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 87650616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).