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

C25H14F12N4O5 — CID 87652386

About 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

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 (PubChem CID 87652386) has the molecular formula C25H14F12N4O5 and a molecular weight of 678.39 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87652386
• Molecular Formula: C25H14F12N4O5
• Molecular Weight: 678.39 g/mol
• Exact Mass: 678.08
• IUPAC Name: 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
• SMILES: O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2cc(F)c(F)c(F)c2)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H12F6N4O.2C2HF3O2/c22-12-9-11(10-13(23)16(12)24)19-29-17(15-6-2-4-8-31(15)19)20(32)30-18(21(25,26)27)14-5-1-3-7-28-14;2*3-2(4,5)1(6)7/h1-10,18H,(H,30,32);2*(H,6,7)
• InChIKey: SSLIYBYLFAOJLX-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.39
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(-c2cc(F)c(F)c(F)c2)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is SSLIYBYLFAOJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4O.2C2HF3O2/c22-12-9-11(10-13(23)16(12)24)19-29-17(15-6-2-4-8-31(15)19)20(32)30-18(21(25,26)27)14-5-1-3-7-28-14;2*3-2(4,5)1(6)7/h1-10,18H,(H,30,32);2*(H,6,7).

What are the key properties of 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?

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 has a molecular weight of 678.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).